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PUBCHEM-ZINC05997321

 MMsINC code: MMs03481319
Type: Neutral
Formula: C7H13FN2O2
SMILES:   FCC(N)(\C=C\CN)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/b3-2+/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=46.5173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.191 g/mol  logS: -0.21094  SlogP: -0.6587  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.149426  Sterimol/B1: 2.44909  Sterimol/B2: 3.10983  Sterimol/B3: 3.63917
  Sterimol/B4: 5.80957  Sterimol/L: 11.7097 
 
 Surface and Volume Properties
  Accessible surface: 385.206  Positive charged surface: 293.311  Negative charged surface: 91.8949  Volume: 165.125
  Hydrophobic surface: 194.359  Hydrophilic surface: 190.847
 
 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


MMs03481320
PUBCHEM-ZINC05997321