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CHEMDIV-ZINC04598681

 MMsINC code: MMs00939103
Type: Neutral
Formula: C24H25NO5
SMILES:   O1c2c(C\3C4C1(N(C)C(=O)/C/3=C(\O)/c1ccccc1OC)CCC4)cccc2OC
InChI:   InChI=1/C24H25NO5/c1-25-23(27)20(21(26)14-8-4-5-11-17(14)28-2)19-15-9-6-12-18(29-3)22(15)30-24(25)13-7-10-16(19)24/h4-6,8-9,11-12,16,19,26H,7,10,13H2,1-3H3/b21-20+/t16-,19-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.466 g/mol  logS: -4.6537  SlogP: 4.1175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194764  Sterimol/B1: 2.10127  Sterimol/B2: 4.43116  Sterimol/B3: 6.52593
  Sterimol/B4: 7.23876  Sterimol/L: 15.1405 
 
 Surface and Volume Properties
  Accessible surface: 623.596  Positive charged surface: 472.79  Negative charged surface: 150.807  Volume: 384.25
  Hydrophobic surface: 570.607  Hydrophilic surface: 52.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00939104
CHEMDIV-ZINC04598681


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CHEMDIV-ZINC04598681


MMs00939105
CHEMDIV-ZINC04598681