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OAKWOOD-ZINC00257564

 MMsINC code: MMs02542774
Type: Neutral
Formula: C14H9NO3
SMILES:   o1c2c(nc1-c1ccccc1)cc(cc2)C(O)=O
InChI:   InChI=1/C14H9NO3/c16-14(17)10-6-7-12-11(8-10)15-13(18-12)9-4-2-1-3-5-9/h1-8H,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.8308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.23 g/mol  logS: -4.66995  SlogP: 3.193  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.13328e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09919  Sterimol/B3: 3.60063
  Sterimol/B4: 4.54537  Sterimol/L: 15.8976 
 
 Surface and Volume Properties
  Accessible surface: 451.645  Positive charged surface: 240.049  Negative charged surface: 211.595  Volume: 220.375
  Hydrophobic surface: 315.126  Hydrophilic surface: 136.519
 
 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


MMs02542775
OAKWOOD-ZINC00257564