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PUBCHEM-ZINC06067661

 MMsINC code: MMs03520609
Type: Neutral
Formula: C24H36O4
SMILES:   O1CC(C(=C)C1=O)C1CCC2(O)C3C(CCC12C)C1(C(CC(O)CC1)CC3)C
InChI:   InChI=1/C24H36O4/c1-14-17(13-28-21(14)26)18-8-11-24(27)20-5-4-15-12-16(25)6-9-22(15,2)19(20)7-10-23(18,24)3/h15-20,25,27H,1,4-13H2,2-3H3/t15-,16+,17-,18-,19+,20-,22+,23-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.548 g/mol  logS: -4.53138  SlogP: 3.8503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16423  Sterimol/B1: 2.29268  Sterimol/B2: 3.24147  Sterimol/B3: 5.44777
  Sterimol/B4: 6.17948  Sterimol/L: 16.6311 
 
 Surface and Volume Properties
  Accessible surface: 569.314  Positive charged surface: 397.756  Negative charged surface: 171.558  Volume: 382
  Hydrophobic surface: 382.04  Hydrophilic surface: 187.274
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.