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ASINEX-ZINC02537586

 MMsINC code: MMs00274471
Type: Neutral
Formula: C11H8N2O4
SMILES:   O1c2cc(ccc2OC1)-c1n[nH]c(c1)C(O)=O
InChI:   InChI=1/C11H8N2O4/c14-11(15)8-4-7(12-13-8)6-1-2-9-10(3-6)17-5-16-9/h1-4H,5H2,(H,12,13)(H,14,15)

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Potential Energy
Epot(MMFF94)=33.0589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.195 g/mol  logS: -2.29352  SlogP: 1.5036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00616433  Sterimol/B1: 2.28498  Sterimol/B2: 2.70052  Sterimol/B3: 2.82845
  Sterimol/B4: 4.90237  Sterimol/L: 15.1616 
 
 Surface and Volume Properties
  Accessible surface: 418.239  Positive charged surface: 246.479  Negative charged surface: 171.76  Volume: 197
  Hydrophobic surface: 194.915  Hydrophilic surface: 223.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00274472
ASINEX-ZINC02537586