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ENAMINE-ZINC01616665

 MMsINC code: MMs01242991
Type: Ionized
Formula: C4H5F3NO3-
SMILES:   FC(F)(F)C([O-])C([NH3+])C(=O)[O-]
InChI:   InChI=1/C4H5F3NO3/c5-4(6,7)2(9)1(8)3(10)11/h1-2H,8H2,(H,10,11)/q-1/t1-,2+/m0/s1

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Potential Energy
Epot(MMFF94)=26.9309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.082 g/mol  logS: -0.46577  SlogP: -1.8719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.395084  Sterimol/B1: 2.57826  Sterimol/B2: 3.67682  Sterimol/B3: 4.08584
  Sterimol/B4: 4.19537  Sterimol/L: 8.08951 
 
 Surface and Volume Properties
  Accessible surface: 283.439  Positive charged surface: 104.886  Negative charged surface: 178.553  Volume: 111.875
  Hydrophobic surface: 41.1176  Hydrophilic surface: 242.3214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 3  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:


MMs01242990
ENAMINE-ZINC01616665