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PUBCHEM-ZINC05857772

 MMsINC code: MMs03420665
Type: Neutral
Formula: C8H15FN2O2
SMILES:   FCC(N)(\C=C\CN)C(OCC)=O
InChI:   InChI=1/C8H15FN2O2/c1-2-13-7(12)8(11,6-9)4-3-5-10/h3-4H,2,5-6,10-11H2,1H3/b4-3+/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=43.0247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.218 g/mol  logS: -0.53815  SlogP: -0.2686  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.103098  Sterimol/B1: 3.08148  Sterimol/B2: 3.11242  Sterimol/B3: 3.76726
  Sterimol/B4: 4.74417  Sterimol/L: 13.7576 
 
 Surface and Volume Properties
  Accessible surface: 418.63  Positive charged surface: 307.386  Negative charged surface: 111.244  Volume: 182.375
  Hydrophobic surface: 208.705  Hydrophilic surface: 209.925
 
 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


MMs03420666
PUBCHEM-ZINC05857772