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PUBCHEM-ZINC06021418

 MMsINC code: MMs03496627
Type: Neutral
Formula: C21H19ClN2O3
SMILES:   Clc1ccc(OCC(=O)N\N=C(/C)\c2cc3c(cc(OC)cc3)cc2)cc1
InChI:   InChI=1/C21H19ClN2O3/c1-14(15-3-4-17-12-20(26-2)8-5-16(17)11-15)23-24-21(25)13-27-19-9-6-18(22)7-10-19/h3-12H,13H2,1-2H3,(H,24,25)/b23-14-

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Potential Energy
Epot(MMFF94)=136.407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.847 g/mol  logS: -6.58368  SlogP: 4.421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249159  Sterimol/B1: 2.29203  Sterimol/B2: 2.94836  Sterimol/B3: 3.47536
  Sterimol/B4: 10.3537  Sterimol/L: 19.1329 
 
 Surface and Volume Properties
  Accessible surface: 671.12  Positive charged surface: 366.905  Negative charged surface: 294.196  Volume: 357.125
  Hydrophobic surface: 590.085  Hydrophilic surface: 81.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.