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OTAVA-ZINC01918971

 MMsINC code: MMs02566991
Type: Neutral
Formula: C31H25NO6
SMILES:   O1C=C(Oc2ccc(cc2)-c2ccccc2)C(=O)c2c1cc(OCC(=O)Nc1ccccc1OCC)c
c2
InChI:   InChI=1/C31H25NO6/c1-2-35-27-11-7-6-10-26(27)32-30(33)20-36-24-16-17-25-28(18-24)37-19-29(31(25)34)38-23-14-12-22(13-15-23)21-8-4-3-5-9-21/h3-19H,2,20H2,1H3,(H,32,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=187.325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 507.542 g/mol  logS: -9.15131  SlogP: 6.2653  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0298784  Sterimol/B1: 2.32105  Sterimol/B2: 2.7377  Sterimol/B3: 5.46074
  Sterimol/B4: 9.2285  Sterimol/L: 25.2525 
 
 Surface and Volume Properties
  Accessible surface: 855.29  Positive charged surface: 474.271  Negative charged surface: 369.129  Volume: 476.625
  Hydrophobic surface: 746.221  Hydrophilic surface: 109.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.