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IBS-ZINC05451340

 MMsINC code: MMs01948089
Type: Neutral
Formula: C23H18ClFN2O2
SMILES:   Clc1ccc(cc1)-c1c(n[nH]c1C)-c1ccc(OCc2ccccc2F)cc1O
InChI:   InChI=1/C23H18ClFN2O2/c1-14-22(15-6-8-17(24)9-7-15)23(27-26-14)19-11-10-18(12-21(19)28)29-13-16-4-2-3-5-20(16)25/h2-12,28H,13H2,1H3,(H,26,27)

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Potential Energy
Epot(MMFF94)=103.037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.86 g/mol  logS: -7.44147  SlogP: 6.39562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0549826  Sterimol/B1: 2.77746  Sterimol/B2: 4.68009  Sterimol/B3: 4.79606
  Sterimol/B4: 7.54254  Sterimol/L: 18.6215 
 
 Surface and Volume Properties
  Accessible surface: 662.688  Positive charged surface: 347.167  Negative charged surface: 315.52  Volume: 372.75
  Hydrophobic surface: 554.833  Hydrophilic surface: 107.855
 
 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.