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AURORAFEINCHEMIE-ZINC04311031

 MMsINC code: MMs00469451
Type: Neutral
Formula: C14H17N2O4+
SMILES:   O1C[N+]2(C(COC2)C1c1ccc([N+](=O)[O-])cc1)CC=C
InChI:   InChI=1/C14H17N2O4/c1-2-7-16-9-19-8-13(16)14(20-10-16)11-3-5-12(6-4-11)15(17)18/h2-6,13-14H,1,7-10H2/q+1/t13-,14-,16+/m0/s1

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Potential Energy
Epot(MMFF94)=83.5953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.3 g/mol  logS: -2.40637  SlogP: 2.0782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0899247  Sterimol/B1: 2.43214  Sterimol/B2: 2.63259  Sterimol/B3: 4.31844
  Sterimol/B4: 5.93186  Sterimol/L: 15.5 
 
 Surface and Volume Properties
  Accessible surface: 479.671  Positive charged surface: 274.007  Negative charged surface: 205.664  Volume: 255.25
  Hydrophobic surface: 297.828  Hydrophilic surface: 181.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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.