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PUBCHEM-ZINC05997324

 MMsINC code: MMs03481324
Type: Ionized
Formula: C7H14FN2O2+
SMILES:   FCC(N)(\C=C/C[NH3+])C(OC)=O
InChI:   InChI=1/C7H13FN2O2/c1-12-6(11)7(10,5-8)3-2-4-9/h2-3H,4-5,9-10H2,1H3/p+1/b3-2-/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=21.7401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.199 g/mol  logS: -0.18655  SlogP: -1.3755  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.263126  Sterimol/B1: 2.19046  Sterimol/B2: 3.31472  Sterimol/B3: 3.70025
  Sterimol/B4: 6.07942  Sterimol/L: 10.0231 
 
 Surface and Volume Properties
  Accessible surface: 368.76  Positive charged surface: 307.662  Negative charged surface: 61.0986  Volume: 168.5
  Hydrophobic surface: 200.7  Hydrophilic surface: 168.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03481323
PUBCHEM-ZINC05997324