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PUBCHEM-ZINC04355019

 MMsINC code: MMs03116133
Type: Neutral
Formula: C28H28ClN3O8
SMILES:   Clc1ccc(cc1)C(Oc1ccc(cc1OCC)\C=N\NC(=O)CNC(=O)c1cc(OC)c(OC)c
(OC)c1)=O
InChI:   InChI=1/C28H28ClN3O8/c1-5-39-22-12-17(6-11-21(22)40-28(35)18-7-9-20(29)10-8-18)15-31-32-25(33)16-30-27(34)19-13-23(36-2)26(38-4)24(14-19)37-3/h6-15H,5,16H2,1-4H3,(H,30,34)(H,32,33)/b31-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=189.892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 569.998 g/mol  logS: -7.0878  SlogP: 3.8638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0130739  Sterimol/B1: 2.57125  Sterimol/B2: 2.88987  Sterimol/B3: 4.45497
  Sterimol/B4: 9.85541  Sterimol/L: 27.6644 
 
 Surface and Volume Properties
  Accessible surface: 958.507  Positive charged surface: 633.778  Negative charged surface: 324.729  Volume: 513.25
  Hydrophobic surface: 755.69  Hydrophilic surface: 202.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.