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PUBCHEM-ZINC05976162

 MMsINC code: MMs03471633
Type: Neutral
Formula: C16H26O5
SMILES:   O1C(C)(C2(O)C(OC)C(=O)CCC2(O)C)C1CC=C(C)C
InChI:   InChI=1/C16H26O5/c1-10(2)6-7-12-15(4,21-12)16(19)13(20-5)11(17)8-9-14(16,3)18/h6,12-13,18-19H,7-9H2,1-5H3/t12-,13+,14+,15-,16-/m0/s1

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Potential Energy
Epot(MMFF94)=199.422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.379 g/mol  logS: -2.19028  SlogP: 1.3602  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.219661  Sterimol/B1: 2.46537  Sterimol/B2: 4.00939  Sterimol/B3: 4.71538
  Sterimol/B4: 6.27731  Sterimol/L: 13.5435 
 
 Surface and Volume Properties
  Accessible surface: 510.201  Positive charged surface: 339.427  Negative charged surface: 170.774  Volume: 290
  Hydrophobic surface: 380.578  Hydrophilic surface: 129.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: no related molecules available.