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IBS-ZINC06664755

 MMsINC code: MMs01963870
Type: Neutral
Formula: C24H21ClN2O3
SMILES:   Clc1ccc(cc1)-c1c(n[nH]c1C)-c1ccc(OCc2ccc(OC)cc2)cc1O
InChI:   InChI=1/C24H21ClN2O3/c1-15-23(17-5-7-18(25)8-6-17)24(27-26-15)21-12-11-20(13-22(21)28)30-14-16-3-9-19(29-2)10-4-16/h3-13,28H,14H2,1-2H3,(H,26,27)

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Potential Energy
Epot(MMFF94)=118.86 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: 0.0463341  Sterimol/B1: 3.12671  Sterimol/B2: 4.1074  Sterimol/B3: 4.36212
  Sterimol/B4: 7.89207  Sterimol/L: 20.7209 
 
 Surface and Volume Properties
  Accessible surface: 706.676  Positive charged surface: 416.764  Negative charged surface: 289.912  Volume: 395.5
  Hydrophobic surface: 583.732  Hydrophilic surface: 122.944
 
 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.