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PUBCHEM-ZINC05964220

 MMsINC code: MMs03464611
Type: Neutral
Formula: C27H44O2
SMILES:   OC1CC(CCC=2C3CCC(C(CCCC(O)(C)C)C)C3(C=CC=2)C)=C(CC1)C
InChI:   InChI=1/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h7,9,17,20,23-25,28-29H,6,8,10-16,18H2,1-5H3/t20-,23+,24-,25+,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.647 g/mol  logS: -6.53429  SlogP: 6.7339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398743  Sterimol/B1: 3.07118  Sterimol/B2: 4.20903  Sterimol/B3: 4.58894
  Sterimol/B4: 7.46822  Sterimol/L: 20.4658 
 
 Surface and Volume Properties
  Accessible surface: 725.64  Positive charged surface: 530.899  Negative charged surface: 194.741  Volume: 445.25
  Hydrophobic surface: 564.736  Hydrophilic surface: 160.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.