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PUBCHEM-ZINC04097836

 MMsINC code: MMs03090629
Type: Neutral
Formula: C30H50O3
SMILES:   OC1CCC2(C(CCC3(C2CC=C2C4CC(CC(O)C4(CCC23C)C)(C)C)C)C1(CO)C)C
InChI:   InChI=1/C30H50O3/c1-25(2)16-20-19-8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-30(22,7)29(19,6)15-14-26(20,3)24(33)17-25/h8,20-24,31-33H,9-18H2,1-7H3/t20-,21+,22+,23-,24+,26+,27-,28+,29+,30+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=229.574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.727 g/mol  logS: -7.71201  SlogP: 6.1121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121573  Sterimol/B1: 2.53497  Sterimol/B2: 2.58298  Sterimol/B3: 5.96704
  Sterimol/B4: 6.60881  Sterimol/L: 17.1434 
 
 Surface and Volume Properties
  Accessible surface: 661.995  Positive charged surface: 501.305  Negative charged surface: 160.689  Volume: 479.625
  Hydrophobic surface: 450.879  Hydrophilic surface: 211.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.