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PUBCHEM-ZINC05452612

 MMsINC code: MMs03273295
Type: Neutral
Formula: C28H46O2
SMILES:   OC1C2CC(O)CCC2(C2=C(C3CCC(C(CCC(C(C)C)=C)C)C3(CC2)C)C1)C
InChI:   InChI=1/C28H46O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h17,19-20,22-23,25-26,29-30H,3,7-16H2,1-2,4-6H3/t19-,20+,22-,23+,25+,26+,27-,28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.674 g/mol  logS: -8.47182  SlogP: 6.6697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0647179  Sterimol/B1: 1.969  Sterimol/B2: 3.32052  Sterimol/B3: 5.27441
  Sterimol/B4: 5.63521  Sterimol/L: 19.6421 
 
 Surface and Volume Properties
  Accessible surface: 675.484  Positive charged surface: 501.619  Negative charged surface: 173.865  Volume: 449.25
  Hydrophobic surface: 490.45  Hydrophilic surface: 185.034
 
 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.