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ACDBLOCKS-ZINC02504970

 MMsINC code: MMs00000512
Type: Neutral
Formula: C10H6ClF3O2
SMILES:   Clc1ccc(cc1\C=C\C(O)=O)C(F)(F)F
InChI:   InChI=1/C10H6ClF3O2/c11-8-3-2-7(10(12,13)14)5-6(8)1-4-9(15)16/h1-5H,(H,15,16)/b4-1+

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Potential Energy
Epot(MMFF94)=45.819 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: 0.0155756  Sterimol/B1: 2.63756  Sterimol/B2: 2.63858  Sterimol/B3: 4.72121
  Sterimol/B4: 4.8754  Sterimol/L: 12.2551 
 
 Surface and Volume Properties
  Accessible surface: 407.328  Positive charged surface: 119.778  Negative charged surface: 287.55  Volume: 186.5
  Hydrophobic surface: 201.296  Hydrophilic surface: 206.032
 
 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


MMs00000513
ACDBLOCKS-ZINC02504970