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NCID-ZINC01704068

 MMsINC code: MMs02332957
Type: Neutral
Formula: C25H30O8
SMILES:   O(C)c1cc(ccc1OC)C(=C(CC(O)=O)C(OC(C)(C)C)=O)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C25H30O8/c1-25(2,3)33-24(28)17(14-22(26)27)23(15-8-10-18(29-4)20(12-15)31-6)16-9-11-19(30-5)21(13-16)32-7/h8-13H,14H2,1-7H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.507 g/mol  logS: -5.12042  SlogP: 4.15659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.256911  Sterimol/B1: 3.75451  Sterimol/B2: 4.97446  Sterimol/B3: 7.05993
  Sterimol/B4: 8.87566  Sterimol/L: 16.3714 
 
 Surface and Volume Properties
  Accessible surface: 757.619  Positive charged surface: 597.391  Negative charged surface: 160.228  Volume: 438.125
  Hydrophobic surface: 587.871  Hydrophilic surface: 169.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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


MMs02332958
NCID-ZINC01704068