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ENAMINE-ZINC03129934

 MMsINC code: MMs01290934
Type: Neutral
Formula: C28H26O6
SMILES:   O(C)c1ccc(cc1)\C=C\C(OCc1cc(ccc1)COC(=O)\C=C\c1ccc(OC)cc1)=O
InChI:   InChI=1/C28H26O6/c1-31-25-12-6-21(7-13-25)10-16-27(29)33-19-23-4-3-5-24(18-23)20-34-28(30)17-11-22-8-14-26(32-2)15-9-22/h3-18H,19-20H2,1-2H3/b16-10+,17-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.51 g/mol  logS: -6.79654  SlogP: 5.7498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532682  Sterimol/B1: 2.53478  Sterimol/B2: 2.71917  Sterimol/B3: 6.64173
  Sterimol/B4: 7.86527  Sterimol/L: 27.5203 
 
 Surface and Volume Properties
  Accessible surface: 853.514  Positive charged surface: 521.779  Negative charged surface: 331.735  Volume: 450.75
  Hydrophobic surface: 740.398  Hydrophilic surface: 113.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.