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FDA-ZINC03831138

 MMsINC code: MMs01727041
Type: Neutral
Formula: C22H38O5
SMILES:   OC1CC(=O)C(CCCCCCC(OC)=O)C1\C=C\CC(O)(CCCC)C
InChI:   InChI=1/C22H38O5/c1-4-5-14-22(2,26)15-10-12-18-17(19(23)16-20(18)24)11-8-6-7-9-13-21(25)27-3/h10,12,17-18,20,24,26H,4-9,11,13-16H2,1-3H3/b12-10+/t17-,18-,20-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.2434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.541 g/mol  logS: -3.57419  SlogP: 3.9536  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.028228  Sterimol/B1: 3.02476  Sterimol/B2: 3.31407  Sterimol/B3: 3.35086
  Sterimol/B4: 9.52758  Sterimol/L: 24.1943 
 
 Surface and Volume Properties
  Accessible surface: 764.325  Positive charged surface: 590.326  Negative charged surface: 173.999  Volume: 408.375
  Hydrophobic surface: 562.056  Hydrophilic surface: 202.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.