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PUBCHEM-ZINC05438490

 MMsINC code: MMs03269404
Type: Neutral
Formula: C22H36O2
SMILES:   OC1(CC2CCC3C4CCC(C(=O)C)C4(CCC3C2(CC1)C)C)C
InChI:   InChI=1/C22H36O2/c1-14(23)17-7-8-18-16-6-5-15-13-20(2,24)11-12-21(15,3)19(16)9-10-22(17,18)4/h15-19,24H,5-13H2,1-4H3/t15-,16+,17+,18-,19+,20+,21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.528 g/mol  logS: -6.53116  SlogP: 4.9853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114238  Sterimol/B1: 2.16335  Sterimol/B2: 3.81402  Sterimol/B3: 3.99204
  Sterimol/B4: 6.49835  Sterimol/L: 15.5518 
 
 Surface and Volume Properties
  Accessible surface: 544.384  Positive charged surface: 398.157  Negative charged surface: 146.227  Volume: 353.25
  Hydrophobic surface: 440.739  Hydrophilic surface: 103.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.