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CHEMBRIDGE-ZINC00307296

 MMsINC code: MMs00605446
Type: Neutral
Formula: C11H14N2O6
SMILES:   o1c(ccc1[N+](=O)[O-])C(=O)NC(C(C)C)C(OC)=O
InChI:   InChI=1/C11H14N2O6/c1-6(2)9(11(15)18-3)12-10(14)7-4-5-8(19-7)13(16)17/h4-6,9H,1-3H3,(H,12,14)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=75.4203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.241 g/mol  logS: -3.52299  SlogP: 1.1152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626214  Sterimol/B1: 2.19052  Sterimol/B2: 2.6869  Sterimol/B3: 3.65027
  Sterimol/B4: 6.90964  Sterimol/L: 14.9352 
 
 Surface and Volume Properties
  Accessible surface: 481.511  Positive charged surface: 279.74  Negative charged surface: 201.771  Volume: 233.875
  Hydrophobic surface: 274.761  Hydrophilic surface: 206.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.