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NCID-ZINC02032235

 MMsINC code: MMs02378596
Type: Neutral
Formula: C13H20O5
SMILES:   O=C1CC(CCC1)C(C(OCC)=O)C(OCC)=O
InChI:   InChI=1/C13H20O5/c1-3-17-12(15)11(13(16)18-4-2)9-6-5-7-10(14)8-9/h9,11H,3-8H2,1-2H3/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=30.289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.298 g/mol  logS: -1.85513  SlogP: 1.4881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588069  Sterimol/B1: 2.37269  Sterimol/B2: 2.72503  Sterimol/B3: 3.07402
  Sterimol/B4: 7.84018  Sterimol/L: 12.9992 
 
 Surface and Volume Properties
  Accessible surface: 493.492  Positive charged surface: 353.066  Negative charged surface: 140.426  Volume: 250.125
  Hydrophobic surface: 358.315  Hydrophilic surface: 135.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.