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CHEMBRIDGE-ZINC00148440

 MMsINC code: MMs00591911
Type: Neutral
Formula: C14H9NO3
SMILES:   Oc1ccccc1N1C(=O)c2c(cccc2)C1=O
InChI:   InChI=1/C14H9NO3/c16-12-8-4-3-7-11(12)15-13(17)9-5-1-2-6-10(9)14(15)18/h1-8,16H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.4795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.23 g/mol  logS: -3.39664  SlogP: 2.1928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111246  Sterimol/B1: 3.01936  Sterimol/B2: 3.03886  Sterimol/B3: 4.10996
  Sterimol/B4: 4.30873  Sterimol/L: 13.7458 
 
 Surface and Volume Properties
  Accessible surface: 438.697  Positive charged surface: 218.208  Negative charged surface: 220.489  Volume: 218.125
  Hydrophobic surface: 326.759  Hydrophilic surface: 111.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.