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PUBCHEM-ZINC05762285

 MMsINC code: MMs03375641
Type: Neutral
Formula: C22H32O4
SMILES:   O1C2C1(CC1C3(C(CCC1=C)C(CCC3)(C)C)C)C(=O)C=C(CO)C2O
InChI:   InChI=1/C22H32O4/c1-13-6-7-16-20(2,3)8-5-9-21(16,4)15(13)11-22-17(24)10-14(12-23)18(25)19(22)26-22/h10,15-16,18-19,23,25H,1,5-9,11-12H2,2-4H3/t15-,16-,18+,19+,21+,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.494 g/mol  logS: -6.64443  SlogP: 3.1752  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0939941  Sterimol/B1: 2.6791  Sterimol/B2: 3.62175  Sterimol/B3: 4.97814
  Sterimol/B4: 5.82266  Sterimol/L: 15.581 
 
 Surface and Volume Properties
  Accessible surface: 565.193  Positive charged surface: 388.625  Negative charged surface: 176.568  Volume: 359.625
  Hydrophobic surface: 361.595  Hydrophilic surface: 203.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.