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PUBCHEM-ZINC05854136

 MMsINC code: MMs03418606
Type: Neutral
Formula: C30H50O
SMILES:   OC1CCC2(C(CCC3(C2CCC2C3(CCC2C(CCC=C(C)C)=C)C)C)C1(C)C)C
InChI:   InChI=1/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-29(7)23(22)12-13-25-28(6)17-16-26(31)27(4,5)24(28)15-19-30(25,29)8/h10,22-26,31H,3,9,11-19H2,1-2,4-8H3/t22-,23+,24-,25+,26-,28-,29+,30+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=226.775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.729 g/mol  logS: -11.0317  SlogP: 8.335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108657  Sterimol/B1: 3.39713  Sterimol/B2: 4.36497  Sterimol/B3: 4.99598
  Sterimol/B4: 5.73445  Sterimol/L: 19.1413 
 
 Surface and Volume Properties
  Accessible surface: 694.156  Positive charged surface: 493.396  Negative charged surface: 200.759  Volume: 476
  Hydrophobic surface: 551.996  Hydrophilic surface: 142.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.