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IBS-ZINC06628366

 MMsINC code: MMs01958818
Type: Neutral
Formula: C24H21ClN2O3
SMILES:   Clc1ccccc1COc1cc(O)c(cc1)-c1n[nH]c(C)c1-c1ccccc1OC
InChI:   InChI=1/C24H21ClN2O3/c1-15-23(19-8-4-6-10-22(19)29-2)24(27-26-15)18-12-11-17(13-21(18)28)30-14-16-7-3-5-9-20(16)25/h3-13,28H,14H2,1-2H3,(H,26,27)

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Potential Energy
Epot(MMFF94)=135.629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.896 g/mol  logS: -7.19687  SlogP: 6.26512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.081452  Sterimol/B1: 3.97699  Sterimol/B2: 5.01071  Sterimol/B3: 5.82352
  Sterimol/B4: 6.60691  Sterimol/L: 18.5835 
 
 Surface and Volume Properties
  Accessible surface: 686.57  Positive charged surface: 410.657  Negative charged surface: 275.913  Volume: 390.875
  Hydrophobic surface: 580.614  Hydrophilic surface: 105.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.