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NCID-ZINC01660868

 MMsINC code: MMs02298073
Type: Neutral
Formula: C25H26O6
SMILES:   O1c2c(CC1C(O)(C)C)c1OC=C(C(=O)c1c(O)c2CC=C(C)C)c1ccc(O)cc1
InChI:   InChI=1/C25H26O6/c1-13(2)5-10-16-21(27)20-22(28)18(14-6-8-15(26)9-7-14)12-30-24(20)17-11-19(25(3,4)29)31-23(16)17/h5-9,12,19,26-27,29H,10-11H2,1-4H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.477 g/mol  logS: -6.04047  SlogP: 4.29704  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0647969  Sterimol/B1: 2.53718  Sterimol/B2: 2.6126  Sterimol/B3: 4.6879
  Sterimol/B4: 11.1961  Sterimol/L: 18.4979 
 
 Surface and Volume Properties
  Accessible surface: 704.392  Positive charged surface: 452.847  Negative charged surface: 251.545  Volume: 405.25
  Hydrophobic surface: 526.627  Hydrophilic surface: 177.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.