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IBS-ZINC05178427

 MMsINC code: MMs01927710
Type: Neutral
Formula: C17H12ClF3N2O2
SMILES:   Clc1ccc(cc1)-c1c(n[nH]c1C(F)(F)F)-c1ccc(OC)cc1O
InChI:   InChI=1/C17H12ClF3N2O2/c1-25-11-6-7-12(13(24)8-11)15-14(9-2-4-10(18)5-3-9)16(23-22-15)17(19,20)21/h2-8,24H,1H3,(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.7846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.742 g/mol  logS: -6.27467  SlogP: 5.4416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118274  Sterimol/B1: 2.73711  Sterimol/B2: 4.59567  Sterimol/B3: 6.15629
  Sterimol/B4: 6.27216  Sterimol/L: 14.4432 
 
 Surface and Volume Properties
  Accessible surface: 549.38  Positive charged surface: 274.01  Negative charged surface: 275.371  Volume: 299.5
  Hydrophobic surface: 352.258  Hydrophilic surface: 197.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.