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CHEMBRIDGE-ZINC03879460

 MMsINC code: MMs00756179
Type: Neutral
Formula: C14H16N2O6
SMILES:   O(C(=O)C(C(OCC)=O)=CNc1ccc([N+](=O)[O-])cc1)CC
InChI:   InChI=1/C14H16N2O6/c1-3-21-13(17)12(14(18)22-4-2)9-15-10-5-7-11(8-6-10)16(19)20/h5-9,15H,3-4H2,1-2H3

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Potential Energy
Epot(MMFF94)=73.8643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.29 g/mol  logS: -3.72449  SlogP: 2.0168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0104727  Sterimol/B1: 2.51314  Sterimol/B2: 2.5184  Sterimol/B3: 2.5545
  Sterimol/B4: 7.25074  Sterimol/L: 17.0573 
 
 Surface and Volume Properties
  Accessible surface: 557.845  Positive charged surface: 312.829  Negative charged surface: 245.017  Volume: 275.625
  Hydrophobic surface: 361.305  Hydrophilic surface: 196.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.