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PUBCHEM-ZINC06567862

 MMsINC code: MMs03801830
Type: Neutral
Formula: C12H8N2O4
SMILES:   Oc1ccccc1C(=O)c1ncc(nc1)C(O)=O
InChI:   InChI=1/C12H8N2O4/c15-10-4-2-1-3-7(10)11(16)8-5-14-9(6-13-8)12(17)18/h1-6,15H,(H,17,18)

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Potential Energy
Epot(MMFF94)=114.526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.206 g/mol  logS: -0.8547  SlogP: 1.1114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0032674  Sterimol/B1: 2.15303  Sterimol/B2: 2.19807  Sterimol/B3: 2.54998
  Sterimol/B4: 6.12627  Sterimol/L: 14.5491 
 
 Surface and Volume Properties
  Accessible surface: 427.985  Positive charged surface: 258.714  Negative charged surface: 169.271  Volume: 209.25
  Hydrophobic surface: 225.009  Hydrophilic surface: 202.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs03801831
PUBCHEM-ZINC06567862