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PUBCHEM-ZINC06020305

 MMsINC code: MMs03495366
Type: Neutral
Formula: C30H50O
SMILES:   OC1CCC2(C(CCC3C2=CCC2(C4CCC(C(C)C)C4(CCC23C)C)C)C1(C)C)C
InChI:   InChI=1/C30H50O/c1-19(2)20-9-12-24-28(20,6)17-18-29(7)22-10-11-23-26(3,4)25(31)14-15-27(23,5)21(22)13-16-30(24,29)8/h13,19-20,22-25,31H,9-12,14-18H2,1-8H3/t20-,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)=233.829 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: 0.109902  Sterimol/B1: 3.71774  Sterimol/B2: 4.07143  Sterimol/B3: 4.51208
  Sterimol/B4: 4.81453  Sterimol/L: 18.0124 
 
 Surface and Volume Properties
  Accessible surface: 641.603  Positive charged surface: 469.356  Negative charged surface: 172.247  Volume: 466.375
  Hydrophobic surface: 482.301  Hydrophilic surface: 159.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.