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ENAMINE-ZINC04201903

 MMsINC code: MMs01533285
Type: Neutral
Formula: C11H12N2O4
SMILES:   O1CN2C(COC2)C1c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C11H12N2O4/c14-13(15)9-3-1-8(2-4-9)11-10-5-16-6-12(10)7-17-11/h1-4,10-11H,5-7H2/t10-,11+/m0/s1

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Potential Energy
Epot(MMFF94)=88.5837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.227 g/mol  logS: -2.04052  SlogP: 1.3774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130759  Sterimol/B1: 2.47145  Sterimol/B2: 3.5108  Sterimol/B3: 3.63367
  Sterimol/B4: 5.08938  Sterimol/L: 12.3941 
 
 Surface and Volume Properties
  Accessible surface: 408.629  Positive charged surface: 250.311  Negative charged surface: 158.318  Volume: 205.125
  Hydrophobic surface: 262.945  Hydrophilic surface: 145.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.