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PUBCHEM-ZINC06756693

 MMsINC code: MMs03852511
Type: Neutral
Formula: C22H40O4
SMILES:   O1C(CC2OC2CCCCC)C1CCCCCCCCCC(OCC)=O
InChI:   InChI=1/C22H40O4/c1-3-5-11-14-18-20(25-18)17-21-19(26-21)15-12-9-7-6-8-10-13-16-22(23)24-4-2/h18-21H,3-17H2,1-2H3/t18-,19-,20-,21+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.5455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.558 g/mol  logS: -6.24862  SlogP: 5.5656  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0101905  Sterimol/B1: 2.47113  Sterimol/B2: 2.56367  Sterimol/B3: 3.9413
  Sterimol/B4: 8.96658  Sterimol/L: 28.9815 
 
 Surface and Volume Properties
  Accessible surface: 814.827  Positive charged surface: 622.95  Negative charged surface: 191.877  Volume: 412.125
  Hydrophobic surface: 681.968  Hydrophilic surface: 132.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.