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PUBCHEM-ZINC05761342

 MMsINC code: MMs03374607
Type: Neutral
Formula: C28H48O2
SMILES:   OC1CC2=CC(O)C3C4CCC(C(CCC(C(C)C)C)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C28H48O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-26-24(12-14-28(22,23)6)27(5)13-11-21(29)15-20(27)16-25(26)30/h16-19,21-26,29-30H,7-15H2,1-6H3/t18-,19-,21+,22-,23+,24+,25-,26+,27+,28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.69 g/mol  logS: -9.51391  SlogP: 6.6055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638446  Sterimol/B1: 2.12952  Sterimol/B2: 3.64131  Sterimol/B3: 5.01383
  Sterimol/B4: 6.15913  Sterimol/L: 21.2756 
 
 Surface and Volume Properties
  Accessible surface: 691.187  Positive charged surface: 520.627  Negative charged surface: 170.561  Volume: 455.25
  Hydrophobic surface: 501.324  Hydrophilic surface: 189.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 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.