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NCID-ZINC05743045

 MMsINC code: MMs02493839
Type: Neutral
Formula: C25H44O6
SMILES:   O1CCCC1CCC(OC(=O)CCCCCCCC(OC(CCC1OCCC1)C)=O)C
InChI:   InChI=1/C25H44O6/c1-20(14-16-22-10-8-18-28-22)30-24(26)12-6-4-3-5-7-13-25(27)31-21(2)15-17-23-11-9-19-29-23/h20-23H,3-19H2,1-2H3/t20-,21+,22-,23+

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Potential Energy
Epot(MMFF94)=46.545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.621 g/mol  logS: -4.97146  SlogP: 5.4989  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0171534  Sterimol/B1: 2.19349  Sterimol/B2: 3.50248  Sterimol/B3: 3.6202
  Sterimol/B4: 9.48443  Sterimol/L: 25.3001 
 
 Surface and Volume Properties
  Accessible surface: 893.287  Positive charged surface: 716.284  Negative charged surface: 177.003  Volume: 470
  Hydrophobic surface: 779.888  Hydrophilic surface: 113.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.