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PUBCHEM-ZINC05854568

 MMsINC code: MMs03418892
Type: Neutral
Formula: C26H32O5
SMILES:   O1c2c(CCC1(C)C)c(OC)c1CC(COc1c2)c1ccc(O)c(CC=C(C)C)c1O
InChI:   InChI=1/C26H32O5/c1-15(2)6-7-18-21(27)9-8-17(24(18)28)16-12-20-22(30-14-16)13-23-19(25(20)29-5)10-11-26(3,4)31-23/h6,8-9,13,16,27-28H,7,10-12,14H2,1-5H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.537 g/mol  logS: -5.55894  SlogP: 5.43731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0957286  Sterimol/B1: 2.95121  Sterimol/B2: 3.00994  Sterimol/B3: 6.69463
  Sterimol/B4: 7.94398  Sterimol/L: 18.6726 
 
 Surface and Volume Properties
  Accessible surface: 712.725  Positive charged surface: 515.901  Negative charged surface: 196.824  Volume: 423
  Hydrophobic surface: 582.14  Hydrophilic surface: 130.585
 
 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.