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PUBCHEM-ZINC06863398

 MMsINC code: MMs03881644
Type: Neutral
Formula: C16H11NO3
SMILES:   OC(=O)c1ccc(cc1)-c1cc2c([nH]cc2C=O)cc1
InChI:   InChI=1/C16H11NO3/c18-9-13-8-17-15-6-5-12(7-14(13)15)10-1-3-11(4-2-10)16(19)20/h1-9,17H,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.0682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.268 g/mol  logS: -4.07667  SlogP: 3.3456  Reactive groups: 1
 
 Topological Properties
  Globularity: 4.19512e-07  Sterimol/B1: 2.09941  Sterimol/B2: 2.10197  Sterimol/B3: 3.20298
  Sterimol/B4: 6.30605  Sterimol/L: 15.4497 
 
 Surface and Volume Properties
  Accessible surface: 475.799  Positive charged surface: 232.943  Negative charged surface: 225.698  Volume: 247.125
  Hydrophobic surface: 267.827  Hydrophilic surface: 207.972
 
 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


MMs03881645
PUBCHEM-ZINC06863398