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CHEMBRIDGE-ZINC03959373

 MMsINC code: MMs00757920
Type: Neutral
Formula: C12H16N2O4
SMILES:   O(CCCC)C(=O)Nc1ccc([N+](=O)[O-])cc1C
InChI:   InChI=1/C12H16N2O4/c1-3-4-7-18-12(15)13-11-6-5-10(14(16)17)8-9(11)2/h5-6,8H,3-4,7H2,1-2H3,(H,13,15)

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Potential Energy
Epot(MMFF94)=48.2557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.27 g/mol  logS: -3.65869  SlogP: 3.25182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0161626  Sterimol/B1: 2.62668  Sterimol/B2: 2.85495  Sterimol/B3: 4.4226
  Sterimol/B4: 4.51328  Sterimol/L: 17.5111 
 
 Surface and Volume Properties
  Accessible surface: 496.56  Positive charged surface: 293.743  Negative charged surface: 202.817  Volume: 237.875
  Hydrophobic surface: 339.815  Hydrophilic surface: 156.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.