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KEYORGANICS-ZINC03119242

 MMsINC code: MMs02112772
Type: Neutral
Formula: C9H5ClF3NO3
SMILES:   Clc1cc(NC(=O)C(F)(F)F)c(cc1)C(O)=O
InChI:   InChI=1/C9H5ClF3NO3/c10-4-1-2-5(7(15)16)6(3-4)14-8(17)9(11,12)13/h1-3H,(H,14,17)(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.59 g/mol  logS: -3.37365  SlogP: 2.9589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348978  Sterimol/B1: 2.65505  Sterimol/B2: 2.84538  Sterimol/B3: 4.64182
  Sterimol/B4: 6.40347  Sterimol/L: 11.2081 
 
 Surface and Volume Properties
  Accessible surface: 402.603  Positive charged surface: 131.213  Negative charged surface: 271.39  Volume: 187.875
  Hydrophobic surface: 173.032  Hydrophilic surface: 229.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02112773
KEYORGANICS-ZINC03119242