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NCID-ZINC05103924

 MMsINC code: MMs02440271
Type: Neutral
Formula: C18H36O6
SMILES:   OC(C(O)CCCCCCCC(O)=O)CC(O)C(O)CCCCC
InChI:   InChI=1/C18H36O6/c1-2-3-7-10-14(19)16(21)13-17(22)15(20)11-8-5-4-6-9-12-18(23)24/h14-17,19-22H,2-13H2,1H3,(H,23,24)/t14-,15+,16+,17-/m0/s1

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Potential Energy
Epot(MMFF94)=40.9783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.48 g/mol  logS: -3.08552  SlogP: 2.2157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0153581  Sterimol/B1: 2.6843  Sterimol/B2: 3.20742  Sterimol/B3: 3.31106
  Sterimol/B4: 3.75054  Sterimol/L: 26.8738 
 
 Surface and Volume Properties
  Accessible surface: 706.768  Positive charged surface: 537.975  Negative charged surface: 168.794  Volume: 363.375
  Hydrophobic surface: 452.733  Hydrophilic surface: 254.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs02440272
NCID-ZINC05103924