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ASINEX-ZINC00124898

 MMsINC code: MMs00079116
Type: Neutral
Formula: C12H14N2O4
SMILES:   O1CCCC1CNC(=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C12H14N2O4/c15-12(13-8-11-2-1-7-18-11)9-3-5-10(6-4-9)14(16)17/h3-6,11H,1-2,7-8H2,(H,13,15)/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.6938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.254 g/mol  logS: -3.01626  SlogP: 1.5036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250281  Sterimol/B1: 2.75355  Sterimol/B2: 2.81633  Sterimol/B3: 3.23465
  Sterimol/B4: 5.54393  Sterimol/L: 16.045 
 
 Surface and Volume Properties
  Accessible surface: 472.61  Positive charged surface: 274.126  Negative charged surface: 198.484  Volume: 229.875
  Hydrophobic surface: 339.332  Hydrophilic surface: 133.278
 
 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.