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NCID-ZINC05085758

 MMsINC code: MMs02439041
Type: Neutral
Formula: C24H36O4
SMILES:   O1C(OC)C(CC1=O)C1CC=C2C3C(CCC12C)C1(C(CC(O)CC1)CC3)C
InChI:   InChI=1/C24H36O4/c1-23-10-8-15(25)12-14(23)4-5-16-18-6-7-19(24(18,2)11-9-20(16)23)17-13-21(26)28-22(17)27-3/h6,14-17,19-20,22,25H,4-5,7-13H2,1-3H3/t14-,15-,16-,17-,19+,20-,22-,23+,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.548 g/mol  logS: -6.00148  SlogP: 4.4619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116164  Sterimol/B1: 3.26122  Sterimol/B2: 3.50062  Sterimol/B3: 5.11465
  Sterimol/B4: 6.23623  Sterimol/L: 16.5839 
 
 Surface and Volume Properties
  Accessible surface: 596.428  Positive charged surface: 458.459  Negative charged surface: 137.969  Volume: 383.375
  Hydrophobic surface: 451.2  Hydrophilic surface: 145.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.