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CHEMBRIDGE-ZINC00294810

 MMsINC code: MMs00602820
Type: Neutral
Formula: C10H11NO4
SMILES:   O1CC1COc1cc(C)c([N+](=O)[O-])cc1
InChI:   InChI=1/C10H11NO4/c1-7-4-8(14-5-9-6-15-9)2-3-10(7)11(12)13/h2-4,9H,5-6H2,1H3/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=66.0196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.201 g/mol  logS: -2.67744  SlogP: 1.68082  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0208014  Sterimol/B1: 2.4369  Sterimol/B2: 2.50433  Sterimol/B3: 2.90372
  Sterimol/B4: 5.69537  Sterimol/L: 13.9027 
 
 Surface and Volume Properties
  Accessible surface: 412.114  Positive charged surface: 200.27  Negative charged surface: 211.844  Volume: 188.5
  Hydrophobic surface: 302.658  Hydrophilic surface: 109.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.