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PUBCHEM-ZINC05766442

 MMsINC code: MMs03379592
Type: Neutral
Formula: C27H44O3
SMILES:   OC1CC(O)CC(\C=C\C=2C3CCC(C(CCCC(O)(C)C)C)C3(CCC=2)C)=C1C
InChI:   InChI=1/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h9-11,18,22-25,28-30H,6-8,12-17H2,1-5H3/b11-10+/t18-,22+,23-,24+,25-,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.646 g/mol  logS: -7.40298  SlogP: 5.7047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564627  Sterimol/B1: 2.43201  Sterimol/B2: 2.77011  Sterimol/B3: 5.04772
  Sterimol/B4: 8.92611  Sterimol/L: 19.8355 
 
 Surface and Volume Properties
  Accessible surface: 726.922  Positive charged surface: 525.965  Negative charged surface: 200.957  Volume: 445.875
  Hydrophobic surface: 517.194  Hydrophilic surface: 209.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.