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PUBCHEM-ZINC02959220

 MMsINC code: MMs02967136
Type: Neutral
Formula: C12H14N2O4
SMILES:   O(CCNC(=O)\C=C\c1ccc([N+](=O)[O-])cc1)C
InChI:   InChI=1/C12H14N2O4/c1-18-9-8-13-12(15)7-4-10-2-5-11(6-3-10)14(16)17/h2-7H,8-9H2,1H3,(H,13,15)/b7-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.2303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.254 g/mol  logS: -2.9697  SlogP: 1.3706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0136956  Sterimol/B1: 2.34738  Sterimol/B2: 2.63213  Sterimol/B3: 3.38405
  Sterimol/B4: 5.93331  Sterimol/L: 17.389 
 
 Surface and Volume Properties
  Accessible surface: 495.635  Positive charged surface: 295.197  Negative charged surface: 200.438  Volume: 233.875
  Hydrophobic surface: 355.815  Hydrophilic surface: 139.82
 
 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.