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PUBCHEM-ZINC05430828

 MMsINC code: MMs03267805
Type: Neutral
Formula: C25H26O5
SMILES:   O1c2c(C(=O)CC1c1cc(c3OC(C=Cc3c1)(C)C)CC=C(C)C)c(O)cc(O)c2
InChI:   InChI=1/C25H26O5/c1-14(2)5-6-15-9-17(10-16-7-8-25(3,4)30-24(15)16)21-13-20(28)23-19(27)11-18(26)12-22(23)29-21/h5,7-12,21,26-27H,6,13H2,1-4H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.478 g/mol  logS: -5.96691  SlogP: 5.59267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127039  Sterimol/B1: 2.55688  Sterimol/B2: 3.85689  Sterimol/B3: 5.3751
  Sterimol/B4: 10.1081  Sterimol/L: 16.8375 
 
 Surface and Volume Properties
  Accessible surface: 701.715  Positive charged surface: 457.129  Negative charged surface: 244.586  Volume: 396.375
  Hydrophobic surface: 511.433  Hydrophilic surface: 190.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.