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PUBCHEM-ZINC05857156

 MMsINC code: MMs03420318
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-/m0/s1

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Potential Energy
Epot(MMFF94)=64.7189 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: 0.119696  Sterimol/B1: 2.3469  Sterimol/B2: 2.9298  Sterimol/B3: 3.80837
  Sterimol/B4: 4.47518  Sterimol/L: 13.2316 
 
 Surface and Volume Properties
  Accessible surface: 403.851  Positive charged surface: 292.974  Negative charged surface: 110.877  Volume: 184.75
  Hydrophobic surface: 199.269  Hydrophilic surface: 204.582
 
 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


MMs03420319
PUBCHEM-ZINC05857156