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CHEMBRIDGE-ZINC02282102

 MMsINC code: MMs00706043
Type: Neutral
Formula: C11H14N2O4
SMILES:   Oc1ccc(O)cc1C([N+](=O)[O-])\C=N/C(C)C
InChI:   InChI=1/C11H14N2O4/c1-7(2)12-6-10(13(16)17)9-5-8(14)3-4-11(9)15/h3-7,10,14-15H,1-2H3/b12-6-/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=2.86433e+08 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.243 g/mol  logS: -2.17699  SlogP: 1.9903  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0651289  Sterimol/B1: 3.2865  Sterimol/B2: 3.43099  Sterimol/B3: 3.96537
  Sterimol/B4: 5.19383  Sterimol/L: 12.6815 
 
 Surface and Volume Properties
  Accessible surface: 439.269  Positive charged surface: 246.963  Negative charged surface: 192.306  Volume: 215.75
  Hydrophobic surface: 230.605  Hydrophilic surface: 208.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00706044
CHEMBRIDGE-ZINC02282102