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PUBCHEM-ZINC06491558

 MMsINC code: MMs03765186
Type: Neutral
Formula: C22H36O3
SMILES:   OC1CC2=C(C3CCC(C(C)C)C13C)C(O)CC1CC(O)CCC12C
InChI:   InChI=1/C22H36O3/c1-12(2)15-5-6-16-20-17(11-19(25)22(15,16)4)21(3)8-7-14(23)9-13(21)10-18(20)24/h12-16,18-19,23-25H,5-11H2,1-4H3/t13-,14+,15+,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)=150.157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.527 g/mol  logS: -4.26621  SlogP: 3.668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141427  Sterimol/B1: 2.40263  Sterimol/B2: 4.08185  Sterimol/B3: 5.19622
  Sterimol/B4: 5.29255  Sterimol/L: 15.6187 
 
 Surface and Volume Properties
  Accessible surface: 546.185  Positive charged surface: 433.397  Negative charged surface: 112.789  Volume: 354.75
  Hydrophobic surface: 387.661  Hydrophilic surface: 158.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.