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IBS-ZINC05163669

 MMsINC code: MMs01926296
Type: Neutral
Formula: C23H19ClN2O3
SMILES:   Clc1cc(ccc1)COc1cc(O)c(cc1)-c1n[nH]cc1-c1ccccc1OC
InChI:   InChI=1/C23H19ClN2O3/c1-28-22-8-3-2-7-18(22)20-13-25-26-23(20)19-10-9-17(12-21(19)27)29-14-15-5-4-6-16(24)11-15/h2-13,27H,14H2,1H3,(H,25,26)

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Potential Energy
Epot(MMFF94)=118.76 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: 0.125624  Sterimol/B1: 2.3616  Sterimol/B2: 4.36993  Sterimol/B3: 6.48494
  Sterimol/B4: 7.06584  Sterimol/L: 17.6749 
 
 Surface and Volume Properties
  Accessible surface: 667.83  Positive charged surface: 381.799  Negative charged surface: 286.031  Volume: 378.375
  Hydrophobic surface: 541.883  Hydrophilic surface: 125.947
 
 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.