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CHEMBLOCK-ZINC04622549

 MMsINC code: MMs00563171
Type: Neutral
Formula: C28H42O3
SMILES:   O(c1cc(cc(C(C)(C)C)c1O)C(C)(C)C)c1cc(cc(C(C)(C)C)c1O)C(C)(C)
C
InChI:   InChI=1/C28H42O3/c1-25(2,3)17-13-19(27(7,8)9)23(29)21(15-17)31-22-16-18(26(4,5)6)14-20(24(22)30)28(10,11)12/h13-16,29-30H,1-12H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.641 g/mol  logS: -9.89511  SlogP: 8.0801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.257438  Sterimol/B1: 3.01222  Sterimol/B2: 4.06284  Sterimol/B3: 7.62506
  Sterimol/B4: 7.83506  Sterimol/L: 15.74 
 
 Surface and Volume Properties
  Accessible surface: 713.535  Positive charged surface: 487.248  Negative charged surface: 226.287  Volume: 461.875
  Hydrophobic surface: 469.211  Hydrophilic surface: 244.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.