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PUBCHEM-ZINC06094983

 MMsINC code: MMs03541062
Type: Neutral
Formula: C12H9NO3
SMILES:   OC1c2c3c(cccc3ccc2)C1[N+](=O)[O-]
InChI:   InChI=1/C12H9NO3/c14-12-9-6-2-4-7-3-1-5-8(10(7)9)11(12)13(15)16/h1-6,11-12,14H/t11-,12-/m0/s1

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Potential Energy
Epot(MMFF94)=64.8421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.208 g/mol  logS: -3.91689  SlogP: 2.3956  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.102407  Sterimol/B1: 2.53228  Sterimol/B2: 2.81453  Sterimol/B3: 4.03669
  Sterimol/B4: 7.43729  Sterimol/L: 10.9207 
 
 Surface and Volume Properties
  Accessible surface: 387.041  Positive charged surface: 173.5  Negative charged surface: 203.571  Volume: 189
  Hydrophobic surface: 263.861  Hydrophilic surface: 123.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.