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PUBCHEM-ZINC05551345

 MMsINC code: MMs03304777
Type: Neutral
Formula: C18H34O6
SMILES:   O1C(C(O)C(O)CCCCC)C1C(O)CCCCCCCC(O)=O
InChI:   InChI=1/C18H34O6/c1-2-3-7-10-13(19)16(23)18-17(24-18)14(20)11-8-5-4-6-9-12-15(21)22/h13-14,16-20,23H,2-12H2,1H3,(H,21,22)/t13-,14-,16+,17+,18-/m1/s1

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Potential Energy
Epot(MMFF94)=42.8867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.464 g/mol  logS: -3.37777  SlogP: 2.2321  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.018441  Sterimol/B1: 2.22188  Sterimol/B2: 2.86128  Sterimol/B3: 3.18094
  Sterimol/B4: 7.88581  Sterimol/L: 24.226 
 
 Surface and Volume Properties
  Accessible surface: 698.5  Positive charged surface: 525.027  Negative charged surface: 173.473  Volume: 356.875
  Hydrophobic surface: 482.217  Hydrophilic surface: 216.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03304778
PUBCHEM-ZINC05551345