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PUBCHEM-ZINC04831064

 MMsINC code: MMs03176933
Type: Ionized
Formula: C10H14O4-2
SMILES:   O=C([O-])C(C(=O)[O-])(C)C1CCCCC1
InChI:   InChI=1/C10H16O4/c1-10(8(11)12,9(13)14)7-5-3-2-4-6-7/h7H,2-6H2,1H3,(H,11,12)(H,13,14)/p-2

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Potential Energy
Epot(MMFF94)=32.496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.218 g/mol  logS: -2.86264  SlogP: -0.9272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227604  Sterimol/B1: 2.58933  Sterimol/B2: 3.16854  Sterimol/B3: 4.69324
  Sterimol/B4: 5.39537  Sterimol/L: 10.4671 
 
 Surface and Volume Properties
  Accessible surface: 369.645  Positive charged surface: 219.827  Negative charged surface: 149.818  Volume: 187.375
  Hydrophobic surface: 225.273  Hydrophilic surface: 144.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs03176932
PUBCHEM-ZINC04831064