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PUBCHEM-ZINC04097713

 MMsINC code: MMs03090562
Type: Neutral
Formula: C30H50O
SMILES:   OC1CCC2(C(CCC3(C2CC=C2C4C(C)C(CCC4(CCC23C)C)C)C)C1(C)C)C
InChI:   InChI=1/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h9,19-20,22-25,31H,10-18H2,1-8H3/t19-,20+,22+,23-,24+,25+,27-,28+,29-,30-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=209.68 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.729 g/mol  logS: -10.8402  SlogP: 8.0248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134968  Sterimol/B1: 2.49903  Sterimol/B2: 3.16203  Sterimol/B3: 5.38454
  Sterimol/B4: 6.99489  Sterimol/L: 16.7683 
 
 Surface and Volume Properties
  Accessible surface: 636.224  Positive charged surface: 462.657  Negative charged surface: 173.567  Volume: 465.125
  Hydrophobic surface: 475.256  Hydrophilic surface: 160.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.