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APOLLO-ZINC02382176

 MMsINC code: MMs00051772
Type: Neutral
Formula: C3H2ClF3O
SMILES:   ClCC(=O)C(F)(F)F
InChI:   InChI=1/C3H2ClF3O/c4-1-2(8)3(5,6)7/h1H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.1831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.495 g/mol  logS: -1.77016  SlogP: 1.7765  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.176048  Sterimol/B1: 2.11522  Sterimol/B2: 2.63741  Sterimol/B3: 2.63873
  Sterimol/B4: 3.81948  Sterimol/L: 8.58642 
 
 Surface and Volume Properties
  Accessible surface: 258.485  Positive charged surface: 56.2965  Negative charged surface: 202.189  Volume: 91.75
  Hydrophobic surface: 41.5204  Hydrophilic surface: 216.9646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.