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KEYORGANICS-ZINC03883662

 MMsINC code: MMs02114150
Type: Neutral
Formula: C10H9ClF3NO2
SMILES:   Clc1cc(cnc1OC\C=C/CO)C(F)(F)F
InChI:   InChI=1/C10H9ClF3NO2/c11-8-5-7(10(12,13)14)6-15-9(8)17-4-2-1-3-16/h1-2,5-6,16H,3-4H2/b2-1-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.3251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.634 g/mol  logS: -2.5825  SlogP: 2.9926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358901  Sterimol/B1: 2.71406  Sterimol/B2: 3.34106  Sterimol/B3: 4.26556
  Sterimol/B4: 4.83613  Sterimol/L: 13.7526 
 
 Surface and Volume Properties
  Accessible surface: 456.235  Positive charged surface: 211.364  Negative charged surface: 244.871  Volume: 207
  Hydrophobic surface: 235.556  Hydrophilic surface: 220.679
 
 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.