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IBS-ZINC05189988

 MMsINC code: MMs01928534
Type: Neutral
Formula: C16H10ClF3N2O2
SMILES:   Clc1ccc(cc1)-c1c(n[nH]c1C(F)(F)F)-c1ccc(O)cc1O
InChI:   InChI=1/C16H10ClF3N2O2/c17-9-3-1-8(2-4-9)13-14(21-22-15(13)16(18,19)20)11-6-5-10(23)7-12(11)24/h1-7,23-24H,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.9394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.715 g/mol  logS: -5.86234  SlogP: 5.1386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140506  Sterimol/B1: 2.38036  Sterimol/B2: 4.68351  Sterimol/B3: 5.72035
  Sterimol/B4: 6.51093  Sterimol/L: 12.5295 
 
 Surface and Volume Properties
  Accessible surface: 521.375  Positive charged surface: 230.193  Negative charged surface: 291.182  Volume: 281.75
  Hydrophobic surface: 280.938  Hydrophilic surface: 240.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.