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PUBCHEM-ZINC02135879

 MMsINC code: MMs02875100
Type: Neutral
Formula: C15H13NO3
SMILES:   OC(=O)C(=O)Cc1ccc(cc1)-c1cc(N)ccc1
InChI:   InChI=1/C15H13NO3/c16-13-3-1-2-12(9-13)11-6-4-10(5-7-11)8-14(17)15(18)19/h1-7,9H,8,16H2,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.6001 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: 0.0347424  Sterimol/B1: 2.45145  Sterimol/B2: 3.22134  Sterimol/B3: 3.2323
  Sterimol/B4: 5.72763  Sterimol/L: 16.0474 
 
 Surface and Volume Properties
  Accessible surface: 484.129  Positive charged surface: 261.348  Negative charged surface: 211.71  Volume: 242
  Hydrophobic surface: 287.814  Hydrophilic surface: 196.315
 
 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


MMs02875101
PUBCHEM-ZINC02135879