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APOLLO-ZINC02386518

 MMsINC code: MMs00052054
Type: Neutral
Formula: C9H5ClF2O3
SMILES:   Clc1ccc(cc1)C(F)(F)C(=O)C(O)=O
InChI:   InChI=1/C9H5ClF2O3/c10-6-3-1-5(2-4-6)9(11,12)7(13)8(14)15/h1-4H,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.8741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.585 g/mol  logS: -3.12326  SlogP: 2.397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199443  Sterimol/B1: 2.74451  Sterimol/B2: 2.9719  Sterimol/B3: 4.01443
  Sterimol/B4: 4.69834  Sterimol/L: 11.3369 
 
 Surface and Volume Properties
  Accessible surface: 373.23  Positive charged surface: 127.071  Negative charged surface: 246.158  Volume: 174.25
  Hydrophobic surface: 194.109  Hydrophilic surface: 179.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00052055
APOLLO-ZINC02386518