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IBS-ZINC02101353

 MMsINC code: MMs01785107
Type: Neutral
Formula: C24H36O5
SMILES:   O1C2CC3C4C(CCC3(C)C12C(CO)=C(OC)OC)C1(C(CC(O)CC1)=CC4)C
InChI:   InChI=1/C24H36O5/c1-22-9-7-15(26)11-14(22)5-6-16-17(22)8-10-23(2)18(16)12-20-24(23,29-20)19(13-25)21(27-3)28-4/h5,15-18,20,25-26H,6-13H2,1-4H3/t15-,16+,17+,18+,20+,22+,23-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.547 g/mol  logS: -4.38508  SlogP: 3.5543  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.116352  Sterimol/B1: 2.72229  Sterimol/B2: 3.10099  Sterimol/B3: 5.1676
  Sterimol/B4: 6.01534  Sterimol/L: 16.6699 
 
 Surface and Volume Properties
  Accessible surface: 597.622  Positive charged surface: 476.997  Negative charged surface: 120.625  Volume: 399.625
  Hydrophobic surface: 460.578  Hydrophilic surface: 137.044
 
 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.