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ENAMINE-ZINC01616664

 MMsINC code: MMs01242988
Type: Neutral
Formula: C4H6F3NO3
SMILES:   FC(F)(F)C(O)C(N)C(O)=O
InChI:   InChI=1/C4H6F3NO3/c5-4(6,7)2(9)1(8)3(10)11/h1-2,9H,8H2,(H,10,11)/t1-,2+/m1/s1

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Potential Energy
Epot(MMFF94)=51.4891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.09 g/mol  logS: -0.15819  SlogP: -0.2586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182856  Sterimol/B1: 2.50796  Sterimol/B2: 3.42577  Sterimol/B3: 3.42899
  Sterimol/B4: 3.97746  Sterimol/L: 9.04017 
 
 Surface and Volume Properties
  Accessible surface: 294.372  Positive charged surface: 130.632  Negative charged surface: 163.74  Volume: 118.25
  Hydrophobic surface: 27.2206  Hydrophilic surface: 267.1514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs01242989
ENAMINE-ZINC01616664