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PUBCHEM-ZINC05826849

 MMsINC code: MMs03403379
Type: Neutral
Formula: C17H18O6
SMILES:   O1C(C(O)C#CC#CC#C)C(OC1=O)CCCCCCC(O)=O
InChI:   InChI=1/C17H18O6/c1-2-3-4-7-10-13(18)16-14(22-17(21)23-16)11-8-5-6-9-12-15(19)20/h1,13-14,16,18H,5-6,8-9,11-12H2,(H,19,20)/t13-,14+,16+/m1/s1

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Potential Energy
Epot(MMFF94)=19.6588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.325 g/mol  logS: -4.31047  SlogP: 1.31652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029139  Sterimol/B1: 2.077  Sterimol/B2: 3.42681  Sterimol/B3: 4.01225
  Sterimol/B4: 6.88205  Sterimol/L: 23.6332 
 
 Surface and Volume Properties
  Accessible surface: 650.233  Positive charged surface: 317.785  Negative charged surface: 219.279  Volume: 307.25
  Hydrophobic surface: 422.089  Hydrophilic surface: 228.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03403380
PUBCHEM-ZINC05826849