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AURORAFEINCHEMIE-ZINC03924790

 MMsINC code: MMs00457953
Type: Neutral
Formula: C27H44O3
SMILES:   OC1CC(O)C\C(=C\C=C/2\C3CCC(C(CCCC(O)(C)C)C)C3(CCC\2)C)\C1=C
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/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/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)=155.399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.646 g/mol  logS: -7.90125  SlogP: 5.7047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0787244  Sterimol/B1: 1.85338  Sterimol/B2: 4.58898  Sterimol/B3: 6.23115
  Sterimol/B4: 6.71094  Sterimol/L: 20.2516 
 
 Surface and Volume Properties
  Accessible surface: 731.388  Positive charged surface: 533.024  Negative charged surface: 198.364  Volume: 450.125
  Hydrophobic surface: 519.616  Hydrophilic surface: 211.772
 
 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.