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APOLLO-ZINC00167812

MMsINC code: MMs00048315

Type: Neutral
Formula: C12H7ClF3NO2
SMILES:   Clc1cc(cnc1Oc1cc(O)ccc1)C(F)(F)F
InChI:   InChI=1/C12H7ClF3NO2/c13-10-4-7(12(14,15)16)6-17-11(10)19-9-3-1-2-8(18)5-9/h1-6,18H

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=60.6348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.64 g/mol  logS: -3.6496  SlogP: 4.5632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100699  Sterimol/B1: 2.31984  Sterimol/B2: 4.49952  Sterimol/B3: 4.67925
  Sterimol/B4: 4.72097  Sterimol/L: 13.2257 
 
 Surface and Volume Properties
  Accessible surface: 458.01  Positive charged surface: 190.02  Negative charged surface: 267.99  Volume: 222.25
  Hydrophobic surface: 296.013  Hydrophilic surface: 161.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.