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PUBCHEM-ZINC05523915

 MMsINC code: MMs03296919
Type: Neutral
Formula: C22H40O4
SMILES:   O(CC1CCC(CC1)COC(=O)CCCCCC)C(=O)CCCCCC
InChI:   InChI=1/C22H40O4/c1-3-5-7-9-11-21(23)25-17-19-13-15-20(16-14-19)18-26-22(24)12-10-8-6-4-2/h19-20H,3-18H2,1-2H3/t19-,20-

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Potential Energy
Epot(MMFF94)=19.0801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.558 g/mol  logS: -6.05548  SlogP: 5.82  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.01233  Sterimol/B1: 2.49759  Sterimol/B2: 2.76296  Sterimol/B3: 3.21368
  Sterimol/B4: 8.1497  Sterimol/L: 27.3923 
 
 Surface and Volume Properties
  Accessible surface: 789.967  Positive charged surface: 630.411  Negative charged surface: 159.556  Volume: 410.375
  Hydrophobic surface: 673.812  Hydrophilic surface: 116.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.