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IBS-ZINC01270585

 MMsINC code: MMs01765332
Type: Neutral
Formula: C23H19ClN2O3
SMILES:   Clc1ccccc1COc1cc(O)c(cc1)-c1[nH]ncc1-c1ccccc1OC
InChI:   InChI=1/C23H19ClN2O3/c1-28-22-9-5-3-7-17(22)19-13-25-26-23(19)18-11-10-16(12-21(18)27)29-14-15-6-2-4-8-20(15)24/h2-13,27H,14H2,1H3,(H,25,26)

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Potential Energy
Epot(MMFF94)=117.026 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: 0.142184  Sterimol/B1: 2.29982  Sterimol/B2: 4.17017  Sterimol/B3: 6.82313
  Sterimol/B4: 7.15177  Sterimol/L: 17.3527 
 
 Surface and Volume Properties
  Accessible surface: 662.179  Positive charged surface: 403.548  Negative charged surface: 258.631  Volume: 376.875
  Hydrophobic surface: 563.14  Hydrophilic surface: 99.039
 
 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.