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CHEMBRIDGE-ZINC04652581

 MMsINC code: MMs00774517
Type: Neutral
Formula: C12H14N2O4
SMILES:   O1CCCC1C(=O)Nc1ccc([N+](=O)[O-])cc1C
InChI:   InChI=1/C12H14N2O4/c1-8-7-9(14(16)17)4-5-10(8)13-12(15)11-3-2-6-18-11/h4-5,7,11H,2-3,6H2,1H3,(H,13,15)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=83.7807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.254 g/mol  logS: -3.23269  SlogP: 2.02072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034376  Sterimol/B1: 2.0905  Sterimol/B2: 2.93209  Sterimol/B3: 3.34151
  Sterimol/B4: 6.56967  Sterimol/L: 14.705 
 
 Surface and Volume Properties
  Accessible surface: 457.114  Positive charged surface: 265.115  Negative charged surface: 192  Volume: 226.125
  Hydrophobic surface: 330.733  Hydrophilic surface: 126.381
 
 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.