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PUBCHEM-ZINC05997426

 MMsINC code: MMs03481425
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-/m1/s1

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Potential Energy
Epot(MMFF94)=27.6292 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: 0.11697  Sterimol/B1: 2.5461  Sterimol/B2: 3.12569  Sterimol/B3: 3.81077
  Sterimol/B4: 4.93121  Sterimol/L: 12.7598 
 
 Surface and Volume Properties
  Accessible surface: 394.348  Positive charged surface: 317.77  Negative charged surface: 76.5778  Volume: 168.5
  Hydrophobic surface: 195.765  Hydrophilic surface: 198.583
 
 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:


MMs03481424
PUBCHEM-ZINC05997426