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PUBCHEM-ZINC05275525

 MMsINC code: MMs03229940
Type: Neutral
Formula: C22H30O
SMILES:   O=C1CCC2(C3C(C4CC\C(=C/C=C)\C4(CC3)C)CCC2=C1)C
InChI:   InChI=1/C22H30O/c1-4-5-15-7-9-19-18-8-6-16-14-17(23)10-12-22(16,3)20(18)11-13-21(15,19)2/h4-5,14,18-20H,1,6-13H2,2-3H3/b15-5+/t18-,19+,20-,21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.481 g/mol  logS: -7.8596  SlogP: 5.6307  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0976305  Sterimol/B1: 2.33445  Sterimol/B2: 3.35365  Sterimol/B3: 4.84169
  Sterimol/B4: 5.09325  Sterimol/L: 17.0634 
 
 Surface and Volume Properties
  Accessible surface: 535.005  Positive charged surface: 354.473  Negative charged surface: 180.532  Volume: 333.125
  Hydrophobic surface: 424.013  Hydrophilic surface: 110.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.