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PUBCHEM-ZINC02531319

 MMsINC code: MMs02894935
Type: Neutral
Formula: C27H21ClN2O5
SMILES:   Clc1ccc(cc1)C(Oc1ccc2c(cccc2)c1\C=N\NC(=O)c1cc(OC)c(OC)cc1)=
O
InChI:   InChI=1/C27H21ClN2O5/c1-33-24-14-10-19(15-25(24)34-2)26(31)30-29-16-22-21-6-4-3-5-17(21)9-13-23(22)35-27(32)18-7-11-20(28)12-8-18/h3-16H,1-2H3,(H,30,31)/b29-16+

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Potential Energy
Epot(MMFF94)=177.02 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.927 g/mol  logS: -8.36514  SlogP: 5.4935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033109  Sterimol/B1: 1.99076  Sterimol/B2: 3.60556  Sterimol/B3: 3.76683
  Sterimol/B4: 12.0493  Sterimol/L: 18.4665 
 
 Surface and Volume Properties
  Accessible surface: 749.694  Positive charged surface: 443.696  Negative charged surface: 295.713  Volume: 443.625
  Hydrophobic surface: 663.888  Hydrophilic surface: 85.806
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.