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PUBCHEM-ZINC02575262

 MMsINC code: MMs02903495
Type: Neutral
Formula: C11H7NO4
SMILES:   OC(=O)c1c2c(ccc1)c([N+](=O)[O-])ccc2
InChI:   InChI=1/C11H7NO4/c13-11(14)9-5-1-4-8-7(9)3-2-6-10(8)12(15)16/h1-6H,(H,13,14)

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Potential Energy
Epot(MMFF94)=77.5959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.18 g/mol  logS: -4.02239  SlogP: 2.4462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00616532  Sterimol/B1: 2.38031  Sterimol/B2: 2.5045  Sterimol/B3: 2.55878
  Sterimol/B4: 7.23114  Sterimol/L: 12.2357 
 
 Surface and Volume Properties
  Accessible surface: 377.958  Positive charged surface: 159.286  Negative charged surface: 207.601  Volume: 182.625
  Hydrophobic surface: 214.717  Hydrophilic surface: 163.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02903496
PUBCHEM-ZINC02575262