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CHEMDIV-ZINC04598681

 MMsINC code: MMs00939104
Type: Tautomer
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)=128.188 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: 0.204187  Sterimol/B1: 2.81983  Sterimol/B2: 3.57625  Sterimol/B3: 5.61896
  Sterimol/B4: 8.2686  Sterimol/L: 14.6544 
 
 Surface and Volume Properties
  Accessible surface: 613.996  Positive charged surface: 453.673  Negative charged surface: 160.323  Volume: 381.875
  Hydrophobic surface: 539.869  Hydrophilic surface: 74.127
 
 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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Parent related molecule:


MMs00939103
CHEMDIV-ZINC04598681