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NCID-ZINC04683737

 MMsINC code: MMs02393175
Type: Neutral
Formula: C27H48O2
SMILES:   OC1C2CC(O)C3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CCC1)C)C
InChI:   InChI=1/C27H48O2/c1-17(2)8-6-9-18(3)19-11-12-20-25-21(13-15-27(19,20)5)26(4)14-7-10-23(28)22(26)16-24(25)29/h17-25,28-29H,6-16H2,1-5H3/t18-,19-,20+,21+,22+,23+,24-,25+,26-,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.679 g/mol  logS: -9.40108  SlogP: 6.4394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0650342  Sterimol/B1: 2.06005  Sterimol/B2: 4.00178  Sterimol/B3: 5.01885
  Sterimol/B4: 5.99542  Sterimol/L: 20.544 
 
 Surface and Volume Properties
  Accessible surface: 677.718  Positive charged surface: 535.387  Negative charged surface: 142.33  Volume: 444.375
  Hydrophobic surface: 534.09  Hydrophilic surface: 143.628
 
 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.