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CHEMSTAR-ZINC04545293

 MMsINC code: MMs01116697
Type: Neutral
Formula: C20H17ClN2O6
SMILES:   Clc1cc2cc(oc2cc1)C(=O)N\N=C\c1cc(OC)c(OCC(OC)=O)cc1
InChI:   InChI=1/C20H17ClN2O6/c1-26-17-7-12(3-5-16(17)28-11-19(24)27-2)10-22-23-20(25)18-9-13-8-14(21)4-6-15(13)29-18/h3-10H,11H2,1-2H3,(H,23,25)/b22-10+

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Potential Energy
Epot(MMFF94)=115.395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.817 g/mol  logS: -6.37962  SlogP: 3.4105  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00282348  Sterimol/B1: 2.25702  Sterimol/B2: 2.37594  Sterimol/B3: 2.38479
  Sterimol/B4: 8.7304  Sterimol/L: 24.3519 
 
 Surface and Volume Properties
  Accessible surface: 720.718  Positive charged surface: 441.613  Negative charged surface: 273.346  Volume: 365.875
  Hydrophobic surface: 569.255  Hydrophilic surface: 151.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.