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PUBCHEM-ZINC05457140

 MMsINC code: MMs03275184
Type: Neutral
Formula: C28H44O2
SMILES:   OC1C2=C(C3CCC(C(\C=C\C(C(C)C)C)C)C3(C1)C)CC=C1CC(O)CCC12C
InChI:   InChI=1/C28H44O2/c1-17(2)18(3)7-8-19(4)23-11-12-24-22-10-9-20-15-21(29)13-14-27(20,5)26(22)25(30)16-28(23,24)6/h7-9,17-19,21,23-25,29-30H,10-16H2,1-6H3/b8-7+/t18-,19+,21-,23+,24-,25+,27-,28+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=189.214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.658 g/mol  logS: -8.08223  SlogP: 6.4457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523315  Sterimol/B1: 3.83723  Sterimol/B2: 3.95013  Sterimol/B3: 4.37696
  Sterimol/B4: 4.60014  Sterimol/L: 19.9971 
 
 Surface and Volume Properties
  Accessible surface: 685.895  Positive charged surface: 526.677  Negative charged surface: 159.218  Volume: 446.125
  Hydrophobic surface: 500.303  Hydrophilic surface: 185.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.