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PUBCHEM-ZINC06408832

 MMsINC code: MMs03712388
Type: Neutral
Formula: C22H34O2
SMILES:   O=C1CC2CCC3C4CCC(C(C=O)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C22H34O2/c1-14(13-23)18-6-7-19-17-5-4-15-12-16(24)8-10-21(15,2)20(17)9-11-22(18,19)3/h13-15,17-20H,4-12H2,1-3H3/t14-,15-,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)=167.755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.512 g/mol  logS: -6.82242  SlogP: 5.0494  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.168607  Sterimol/B1: 3.25712  Sterimol/B2: 3.47626  Sterimol/B3: 5.06077
  Sterimol/B4: 5.25825  Sterimol/L: 14.5209 
 
 Surface and Volume Properties
  Accessible surface: 523.963  Positive charged surface: 364.058  Negative charged surface: 159.905  Volume: 341.5
  Hydrophobic surface: 394.132  Hydrophilic surface: 129.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.