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APOLLO-ZINC02382050

 MMsINC code: MMs00051718
Type: Neutral
Formula: C10H6ClF3O2
SMILES:   Clc1ccc(cc1C(F)(F)F)\C=C\C(O)=O
InChI:   InChI=1/C10H6ClF3O2/c11-8-3-1-6(2-4-9(15)16)5-7(8)10(12,13)14/h1-5H,(H,15,16)/b4-2+

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Potential Energy
Epot(MMFF94)=32.6515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.603 g/mol  logS: -3.65094  SlogP: 3.7681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0131641  Sterimol/B1: 2.63783  Sterimol/B2: 2.63929  Sterimol/B3: 3.11613
  Sterimol/B4: 5.35163  Sterimol/L: 13.1624 
 
 Surface and Volume Properties
  Accessible surface: 400.551  Positive charged surface: 125.99  Negative charged surface: 274.561  Volume: 189.625
  Hydrophobic surface: 206.478  Hydrophilic surface: 194.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00051719
APOLLO-ZINC02382050