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ENAMINE-ZINC03888820

 MMsINC code: MMs01529859
Type: Neutral
Formula: C10H14N2O4
SMILES:   O(CC)c1cc(N)c([N+](=O)[O-])cc1OCC
InChI:   InChI=1/C10H14N2O4/c1-3-15-9-5-7(11)8(12(13)14)6-10(9)16-4-2/h5-6H,3-4,11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.5631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.232 g/mol  logS: -2.65117  SlogP: 1.9744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368574  Sterimol/B1: 2.43614  Sterimol/B2: 2.46042  Sterimol/B3: 2.77994
  Sterimol/B4: 8.37975  Sterimol/L: 11.8609 
 
 Surface and Volume Properties
  Accessible surface: 447.582  Positive charged surface: 286.382  Negative charged surface: 161.2  Volume: 205.5
  Hydrophobic surface: 264.622  Hydrophilic surface: 182.96
 
 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.