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SIAL-ZINC05260790

 MMsINC code: MMs03926994
Type: Neutral
Formula: C21H36O5
SMILES:   OC1CC(O)C(\C=C\C(O)CCCCC)C1C\C=C/CCCC(OC)=O
InChI:   InChI=1/C21H36O5/c1-3-4-7-10-16(22)13-14-18-17(19(23)15-20(18)24)11-8-5-6-9-12-21(25)26-2/h5,8,13-14,16-20,22-24H,3-4,6-7,9-12,15H2,1-2H3/b8-5-,14-13+/t16-,17+,18+,19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.3063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.514 g/mol  logS: -3.44867  SlogP: 3.1313  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0774254  Sterimol/B1: 2.95634  Sterimol/B2: 3.72336  Sterimol/B3: 4.87207
  Sterimol/B4: 10.9073  Sterimol/L: 19.0668 
 
 Surface and Volume Properties
  Accessible surface: 739.664  Positive charged surface: 591.471  Negative charged surface: 148.193  Volume: 390.125
  Hydrophobic surface: 532.676  Hydrophilic surface: 206.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.