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CHEMBRIDGE-ZINC02819980

 MMsINC code: MMs00718623
Type: Neutral
Formula: C14H9NO3
SMILES:   O(c1ccc(cc1)C#N)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C14H9NO3/c15-9-10-1-5-12(6-2-10)18-13-7-3-11(4-8-13)14(16)17/h1-8H,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.5153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.23 g/mol  logS: -3.48792  SlogP: 3.04878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0891834  Sterimol/B1: 2.96209  Sterimol/B2: 3.57572  Sterimol/B3: 3.84047
  Sterimol/B4: 5.27657  Sterimol/L: 15.184 
 
 Surface and Volume Properties
  Accessible surface: 455.928  Positive charged surface: 236.391  Negative charged surface: 219.538  Volume: 222.875
  Hydrophobic surface: 279.651  Hydrophilic surface: 176.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00718624
CHEMBRIDGE-ZINC02819980