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APOLLO-ZINC02389410

 MMsINC code: MMs00052201
Type: Neutral
Formula: C3H3ClF4O
SMILES:   ClC(F)OCC(F)(F)F
InChI:   InChI=1/C3H3ClF4O/c4-2(5)9-1-3(6,7)8/h2H,1H2/t2-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.501 g/mol  logS: -1.34163  SlogP: 2.897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178816  Sterimol/B1: 2.52058  Sterimol/B2: 3.19717  Sterimol/B3: 3.28901
  Sterimol/B4: 3.34641  Sterimol/L: 8.54812 
 
 Surface and Volume Properties
  Accessible surface: 281.385  Positive charged surface: 67.1219  Negative charged surface: 214.263  Volume: 102
  Hydrophobic surface: 51.4505  Hydrophilic surface: 229.9345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.