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ENAMINE-ZINC05429556

 MMsINC code: MMs01612181
Type: Neutral
Formula: C10H10N2O4
SMILES:   O(C(C#N)C)c1ccc(OC)cc1[N+](=O)[O-]
InChI:   InChI=1/C10H10N2O4/c1-7(6-11)16-10-4-3-8(15-2)5-9(10)12(13)14/h3-5,7H,1-2H3/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=76.6063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.2 g/mol  logS: -2.98045  SlogP: 1.89428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613658  Sterimol/B1: 2.1876  Sterimol/B2: 2.40252  Sterimol/B3: 4.2817
  Sterimol/B4: 7.18002  Sterimol/L: 13.5987 
 
 Surface and Volume Properties
  Accessible surface: 422.024  Positive charged surface: 235.466  Negative charged surface: 186.558  Volume: 197.375
  Hydrophobic surface: 239.808  Hydrophilic surface: 182.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.