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PUBCHEM-ZINC05475300

 MMsINC code: MMs03279865
Type: Neutral
Formula: C20H22Cl2N2O3
SMILES:   Clc1cc(Cl)ccc1OCCCC(=O)N\N=C(\C)/c1ccc(OCC)cc1
InChI:   InChI=1/C20H22Cl2N2O3/c1-3-26-17-9-6-15(7-10-17)14(2)23-24-20(25)5-4-12-27-19-11-8-16(21)13-18(19)22/h6-11,13H,3-5,12H2,1-2H3,(H,24,25)/b23-14+

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Potential Energy
Epot(MMFF94)=105.603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.313 g/mol  logS: -5.85099  SlogP: 5.0915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00473797  Sterimol/B1: 2.37854  Sterimol/B2: 2.51359  Sterimol/B3: 4.29423
  Sterimol/B4: 5.52777  Sterimol/L: 25.7788 
 
 Surface and Volume Properties
  Accessible surface: 734.842  Positive charged surface: 400.57  Negative charged surface: 334.272  Volume: 376.25
  Hydrophobic surface: 642.753  Hydrophilic surface: 92.089
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.