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CHEMDIV-ZINC04598681

 MMsINC code: MMs00939105
Type: Tautomer
Formula: C24H25NO5
SMILES:   O1c2c(C3C4C1(N(C)C(O)=C3C(=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/h4-6,8-9,11-12,16,19,27H,7,10,13H2,1-3H3/t16-,19-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.466 g/mol  logS: -4.87232  SlogP: 4.2741  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.161122  Sterimol/B1: 2.39772  Sterimol/B2: 3.8238  Sterimol/B3: 6.0963
  Sterimol/B4: 7.95454  Sterimol/L: 15.9132 
 
 Surface and Volume Properties
  Accessible surface: 635.427  Positive charged surface: 469.617  Negative charged surface: 165.81  Volume: 383
  Hydrophobic surface: 574.997  Hydrophilic surface: 60.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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