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ENAMINE-ZINC03180964

 MMsINC code: MMs01297615
Type: Ionized
Formula: C10H18F3NO
SMILES:   FC(F)(F)C([O-])C([NH3+])CC1CCCCC1
InChI:   InChI=1/C10H17F3NO/c11-10(12,13)9(15)8(14)6-7-4-2-1-3-5-7/h7-9H,1-6,14H2/q-1/p+1/t8-,9+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.5157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.254 g/mol  logS: -3.21252  SlogP: 2.3486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132921  Sterimol/B1: 2.82786  Sterimol/B2: 3.44685  Sterimol/B3: 3.75022
  Sterimol/B4: 4.37042  Sterimol/L: 12.8701 
 
 Surface and Volume Properties
  Accessible surface: 413.929  Positive charged surface: 259.603  Negative charged surface: 154.326  Volume: 201
  Hydrophobic surface: 247.81  Hydrophilic surface: 166.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 1  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs01297614
ENAMINE-ZINC03180964