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CHEMBRIDGE-ZINC00307295

 MMsINC code: MMs00605445
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-/m0/s1

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Potential Energy
Epot(MMFF94)=75.4083 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: 0.0625883  Sterimol/B1: 2.82395  Sterimol/B2: 3.13734  Sterimol/B3: 3.51265
  Sterimol/B4: 5.96355  Sterimol/L: 14.9344 
 
 Surface and Volume Properties
  Accessible surface: 483.363  Positive charged surface: 279.788  Negative charged surface: 203.575  Volume: 234
  Hydrophobic surface: 276.838  Hydrophilic surface: 206.525
 
 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.