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SIAL-ZINC04532007

 MMsINC code: MMs03918105
Type: Neutral
Formula: C22H36O4
SMILES:   OC1CC2C(C3CCC(C(C(O)=O)C)C13C)CCC1CC(O)CCC12C
InChI:   InChI=1/C22H36O4/c1-12(20(25)26)16-6-7-17-15-5-4-13-10-14(23)8-9-21(13,2)18(15)11-19(24)22(16,17)3/h12-19,23-24H,4-11H2,1-3H3,(H,25,26)/t12-,13+,14+,15-,16+,17+,18-,19-,21+,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=210.862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.526 g/mol  logS: -4.60651  SlogP: 3.6977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18434  Sterimol/B1: 2.30933  Sterimol/B2: 4.69299  Sterimol/B3: 5.02418
  Sterimol/B4: 6.17798  Sterimol/L: 14.2728 
 
 Surface and Volume Properties
  Accessible surface: 549.532  Positive charged surface: 404.813  Negative charged surface: 144.719  Volume: 357.75
  Hydrophobic surface: 356.994  Hydrophilic surface: 192.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 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


MMs03918106
SIAL-ZINC04532007