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IBS-ZINC05452046

 MMsINC code: MMs01948798
Type: Neutral
Formula: C23H19ClN2O3
SMILES:   Clc1ccc(cc1)COc1cc(O)c(cc1)-c1n[nH]cc1-c1ccc(OC)cc1
InChI:   InChI=1/C23H19ClN2O3/c1-28-18-8-4-16(5-9-18)21-13-25-26-23(21)20-11-10-19(12-22(20)27)29-14-15-2-6-17(24)7-3-15/h2-13,27H,14H2,1H3,(H,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.869 g/mol  logS: -6.88348  SlogP: 5.9567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0669321  Sterimol/B1: 2.55921  Sterimol/B2: 3.10544  Sterimol/B3: 4.33109
  Sterimol/B4: 10.486  Sterimol/L: 18.542 
 
 Surface and Volume Properties
  Accessible surface: 688.214  Positive charged surface: 396.775  Negative charged surface: 291.44  Volume: 378.625
  Hydrophobic surface: 546.527  Hydrophilic surface: 141.687
 
 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.