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NCID-ZINC04429128

 MMsINC code: MMs02387296
Type: Neutral
Formula: C27H42O6
SMILES:   OC1(CCC2C3C(C4(C(CC(=O)CC4)CC3)C)C(O)CC12C)C(=O)COC(=O)CC(C)
(C)C
InChI:   InChI=1/C27H42O6/c1-24(2,3)14-22(31)33-15-21(30)27(32)11-9-19-18-7-6-16-12-17(28)8-10-25(16,4)23(18)20(29)13-26(19,27)5/h16,18-20,23,29,32H,6-15H2,1-5H3/t16-,18-,19-,20-,23+,25-,26-,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=201.349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.627 g/mol  logS: -5.38281  SlogP: 3.8486  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0568946  Sterimol/B1: 2.28049  Sterimol/B2: 4.05247  Sterimol/B3: 5.0805
  Sterimol/B4: 7.27844  Sterimol/L: 20.0193 
 
 Surface and Volume Properties
  Accessible surface: 708.029  Positive charged surface: 497.378  Negative charged surface: 210.652  Volume: 453.125
  Hydrophobic surface: 494.845  Hydrophilic surface: 213.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.