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NCID-ZINC05201531

 MMsINC code: MMs02447525
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)=141.581 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: 0.270283  Sterimol/B1: 2.25343  Sterimol/B2: 3.66849  Sterimol/B3: 5.21659
  Sterimol/B4: 8.16603  Sterimol/L: 13.6831 
 
 Surface and Volume Properties
  Accessible surface: 523.101  Positive charged surface: 369.77  Negative charged surface: 153.33  Volume: 352.625
  Hydrophobic surface: 374.171  Hydrophilic surface: 148.93
 
 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.