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NCID-ZINC05004506

 MMsINC code: MMs02426731
Type: Neutral
Formula: C24H36O4
SMILES:   OC1CC2=CCC3C4CCC(C(=O)CC(OCC)=O)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C24H36O4/c1-4-28-22(27)14-21(26)20-8-7-18-17-6-5-15-13-16(25)9-11-23(15,2)19(17)10-12-24(18,20)3/h5,16-20,25H,4,6-14H2,1-3H3/t16-,17+,18+,19+,20+,23-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.548 g/mol  logS: -5.7782  SlogP: 4.4486  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0916375  Sterimol/B1: 2.26953  Sterimol/B2: 3.8978  Sterimol/B3: 4.08134
  Sterimol/B4: 7.6308  Sterimol/L: 18.2098 
 
 Surface and Volume Properties
  Accessible surface: 627.439  Positive charged surface: 461.14  Negative charged surface: 166.299  Volume: 392
  Hydrophobic surface: 476.189  Hydrophilic surface: 151.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.