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IBS-ZINC04023811

 MMsINC code: MMs01874447
Type: Neutral
Formula: C13H22O4
SMILES:   O1C(COC(=O)CCCCCCCCC1=O)C
InChI:   InChI=1/C13H22O4/c1-11-10-16-12(14)8-6-4-2-3-5-7-9-13(15)17-11/h11H,2-10H2,1H3/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=43.2807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.315 g/mol  logS: -3.11119  SlogP: 2.5957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114033  Sterimol/B1: 2.93312  Sterimol/B2: 3.27473  Sterimol/B3: 5.25916
  Sterimol/B4: 5.55633  Sterimol/L: 11.9666 
 
 Surface and Volume Properties
  Accessible surface: 453.996  Positive charged surface: 324.523  Negative charged surface: 129.473  Volume: 248.5
  Hydrophobic surface: 365.457  Hydrophilic surface: 88.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.