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PUBCHEM-ZINC02576721

 MMsINC code: MMs02903653
Type: Neutral
Formula: C13H9NO3
SMILES:   o1c(ccc1C=O)COc1ccc(cc1)C#N
InChI:   InChI=1/C13H9NO3/c14-7-10-1-3-11(4-2-10)16-9-13-6-5-12(8-15)17-13/h1-6,8H,9H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.8849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.219 g/mol  logS: -3.46469  SlogP: 2.80918  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0597518  Sterimol/B1: 2.53741  Sterimol/B2: 3.44646  Sterimol/B3: 4.2424
  Sterimol/B4: 4.7592  Sterimol/L: 16.4557 
 
 Surface and Volume Properties
  Accessible surface: 459.353  Positive charged surface: 241.148  Negative charged surface: 218.205  Volume: 213.75
  Hydrophobic surface: 291.093  Hydrophilic surface: 168.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.