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CHEMBRIDGE-ZINC02811653

MMsINC code: MMs00717210

Type: Neutral
Formula: C18H11Cl2F3O3
SMILES:   Clc1cc(ccc1Cl)COc1ccc2c(OC(=O)C=C2C(F)(F)F)c1C
InChI:   InChI=1/C18H11Cl2F3O3/c1-9-15(25-8-10-2-4-13(19)14(20)6-10)5-3-11-12(18(21,22)23)7-16(24)26-17(9)11/h2-7H,8H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=91.6315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.183 g/mol  logS: -7.31091  SlogP: 6.43182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546967  Sterimol/B1: 2.16908  Sterimol/B2: 3.67071  Sterimol/B3: 4.69129
  Sterimol/B4: 6.58421  Sterimol/L: 17.7184 
 
 Surface and Volume Properties
  Accessible surface: 590.412  Positive charged surface: 216.59  Negative charged surface: 373.823  Volume: 314.5
  Hydrophobic surface: 430.854  Hydrophilic surface: 159.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.