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PUBCHEM-ZINC02986387

 MMsINC code: MMs02974966
Type: Neutral
Formula: C11H8N2O4
SMILES:   O=C/1NC(=O)N\C\1=C/c1ccc(cc1)C(O)=O
InChI:   InChI=1/C11H8N2O4/c14-9-8(12-11(17)13-9)5-6-1-3-7(4-2-6)10(15)16/h1-5H,(H,15,16)(H2,12,13,14,17)/b8-5-

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Potential Energy
Epot(MMFF94)=34.3553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.195 g/mol  logS: -2.44915  SlogP: 0.5651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0139008  Sterimol/B1: 2.2433  Sterimol/B2: 2.51589  Sterimol/B3: 2.69743
  Sterimol/B4: 6.11878  Sterimol/L: 13.3751 
 
 Surface and Volume Properties
  Accessible surface: 416.94  Positive charged surface: 217.174  Negative charged surface: 199.766  Volume: 196.375
  Hydrophobic surface: 162.095  Hydrophilic surface: 254.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02974967
PUBCHEM-ZINC02986387