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ASINEX-ZINC00095374

 MMsINC code: MMs00074023
Type: Neutral
Formula: C14H16N2O4
SMILES:   O1CCCC1CNC(=O)\C=C\c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C14H16N2O4/c17-14(15-10-13-5-2-8-20-13)7-6-11-3-1-4-12(9-11)16(18)19/h1,3-4,6-7,9,13H,2,5,8,10H2,(H,15,17)/b7-6+/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=61.1797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.292 g/mol  logS: -3.52208  SlogP: 1.9032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0159167  Sterimol/B1: 2.55489  Sterimol/B2: 2.7253  Sterimol/B3: 3.40228
  Sterimol/B4: 5.80547  Sterimol/L: 18.4587 
 
 Surface and Volume Properties
  Accessible surface: 526.029  Positive charged surface: 300.358  Negative charged surface: 225.671  Volume: 257.75
  Hydrophobic surface: 383.309  Hydrophilic surface: 142.72
 
 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.