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NCID-ZINC05201534

 MMsINC code: MMs02447527
Type: Neutral
Formula: C22H36O2
SMILES:   OC1(CCC2C3C(CCC12C)C1(CC(C)C(=O)CC1CC3C)C)C
InChI:   InChI=1/C22H36O2/c1-13-10-15-11-18(23)14(2)12-20(15,3)16-6-8-21(4)17(19(13)16)7-9-22(21,5)24/h13-17,19,24H,6-12H2,1-5H3/t13-,14+,15-,16-,17-,19+,20-,21+,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.528 g/mol  logS: -5.59081  SlogP: 4.8412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162422  Sterimol/B1: 2.36591  Sterimol/B2: 3.97933  Sterimol/B3: 3.98755
  Sterimol/B4: 8.08997  Sterimol/L: 14.2223 
 
 Surface and Volume Properties
  Accessible surface: 536.347  Positive charged surface: 388.58  Negative charged surface: 147.766  Volume: 351.125
  Hydrophobic surface: 388.487  Hydrophilic surface: 147.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.