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ASINEX-ZINC04610610

 MMsINC code: MMs00355539
Type: Neutral
Formula: C10H12N2O4
SMILES:   O(CC)c1ccc(NC(=O)C)cc1[N+](=O)[O-]
InChI:   InChI=1/C10H12N2O4/c1-3-16-10-5-4-8(11-7(2)13)6-9(10)12(14)15/h4-6H,3H2,1-2H3,(H,11,13)

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Potential Energy
Epot(MMFF94)=63.9729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.216 g/mol  logS: -2.76215  SlogP: 1.9519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0209356  Sterimol/B1: 2.49491  Sterimol/B2: 2.51539  Sterimol/B3: 2.59273
  Sterimol/B4: 6.46631  Sterimol/L: 13.8239 
 
 Surface and Volume Properties
  Accessible surface: 436.238  Positive charged surface: 251.056  Negative charged surface: 185.182  Volume: 200.875
  Hydrophobic surface: 283.076  Hydrophilic surface: 153.162
 
 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.