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PUBCHEM-ZINC05195027

 MMsINC code: MMs03222852
Type: Neutral
Formula: C22H32O2
SMILES:   OC1(CCC2C3C(C4C(=CC(=O)CC4)CC3)CCC12C)CC(C)=C
InChI:   InChI=1/C22H32O2/c1-14(2)13-22(24)11-9-20-19-6-4-15-12-16(23)5-7-17(15)18(19)8-10-21(20,22)3/h12,17-20,24H,1,4-11,13H2,2-3H3/t17-,18+,19+,20-,21+,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.496 g/mol  logS: -4.97085  SlogP: 4.8255  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.236156  Sterimol/B1: 2.55229  Sterimol/B2: 3.93471  Sterimol/B3: 4.96586
  Sterimol/B4: 6.63899  Sterimol/L: 15.2704 
 
 Surface and Volume Properties
  Accessible surface: 547.713  Positive charged surface: 372.95  Negative charged surface: 174.763  Volume: 344.375
  Hydrophobic surface: 436.394  Hydrophilic surface: 111.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.