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PUBCHEM-ZINC02135389

 MMsINC code: MMs02874796
Type: Neutral
Formula: C15H13NO3
SMILES:   OC(=O)C(=O)Cc1ccccc1-c1ccccc1N
InChI:   InChI=1/C15H13NO3/c16-13-8-4-3-7-12(13)11-6-2-1-5-10(11)9-14(17)15(18)19/h1-8H,9,16H2,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.3016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.273 g/mol  logS: -3.89436  SlogP: 2.13197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.325301  Sterimol/B1: 3.67281  Sterimol/B2: 4.03359  Sterimol/B3: 4.51309
  Sterimol/B4: 6.11253  Sterimol/L: 11.9082 
 
 Surface and Volume Properties
  Accessible surface: 463.511  Positive charged surface: 263.403  Negative charged surface: 199.262  Volume: 240.25
  Hydrophobic surface: 298.317  Hydrophilic surface: 165.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02874797
PUBCHEM-ZINC02135389