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PUBCHEM-ZINC06036088

 MMsINC code: MMs03505848
Type: Neutral
Formula: C27H42O3
SMILES:   OC1C2CC(O)CCC2(C=2C(C3CCC(C(CC(=O)C=C(C)C)C)C3(CC=2)C)C1)C
InChI:   InChI=1/C27H42O3/c1-16(2)12-19(29)13-17(3)21-6-7-22-20-15-25(30)24-14-18(28)8-10-27(24,5)23(20)9-11-26(21,22)4/h9,12,17-18,20-22,24-25,28,30H,6-8,10-11,13-15H2,1-5H3/t17-,18+,20+,21-,22+,24-,25+,26-,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.63 g/mol  logS: -6.20548  SlogP: 5.4586  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0524962  Sterimol/B1: 3.09427  Sterimol/B2: 3.09567  Sterimol/B3: 4.65952
  Sterimol/B4: 6.54723  Sterimol/L: 20.8468 
 
 Surface and Volume Properties
  Accessible surface: 682.829  Positive charged surface: 496.98  Negative charged surface: 185.85  Volume: 435
  Hydrophobic surface: 524.224  Hydrophilic surface: 158.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.