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OAKWOOD-ZINC02554061

 MMsINC code: MMs02545967
Type: Neutral
Formula: C12H9NO6
SMILES:   o1c(ccc1COc1cc([N+](=O)[O-])ccc1)C(O)=O
InChI:   InChI=1/C12H9NO6/c14-12(15)11-5-4-10(19-11)7-18-9-3-1-2-8(6-9)13(16)17/h1-6H,7H2,(H,14,15)

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Potential Energy
Epot(MMFF94)=62.1711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.205 g/mol  logS: -3.86728  SlogP: 2.7314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720132  Sterimol/B1: 2.43622  Sterimol/B2: 3.03234  Sterimol/B3: 4.49331
  Sterimol/B4: 6.22054  Sterimol/L: 15.8145 
 
 Surface and Volume Properties
  Accessible surface: 479.781  Positive charged surface: 220.638  Negative charged surface: 259.143  Volume: 219.375
  Hydrophobic surface: 268.739  Hydrophilic surface: 211.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02545968
OAKWOOD-ZINC02554061