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CHEMBRIDGE-ZINC01233454

 MMsINC code: MMs00693075
Type: Neutral
Formula: C11H14N2O4
SMILES:   OCC(NC(=O)c1cc([N+](=O)[O-])ccc1)CC
InChI:   InChI=1/C11H14N2O4/c1-2-9(7-14)12-11(15)8-4-3-5-10(6-8)13(16)17/h3-6,9,14H,2,7H2,1H3,(H,12,15)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.2219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.243 g/mol  logS: -2.64768  SlogP: 1.0955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12071  Sterimol/B1: 2.28632  Sterimol/B2: 2.47958  Sterimol/B3: 5.20367
  Sterimol/B4: 5.56709  Sterimol/L: 13.8052 
 
 Surface and Volume Properties
  Accessible surface: 450.526  Positive charged surface: 250.6  Negative charged surface: 199.926  Volume: 218.5
  Hydrophobic surface: 271.672  Hydrophilic surface: 178.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.