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PUBCHEM-ZINC06020479

 MMsINC code: MMs03495563
Type: Ionized
Formula: C11H17O5-
SMILES:   O1CCOC1(CCC(O)C)C\C=C\C(=O)[O-]
InChI:   InChI=1/C11H18O5/c1-9(12)4-6-11(15-7-8-16-11)5-2-3-10(13)14/h2-3,9,12H,4-8H2,1H3,(H,13,14)/p-1/b3-2+/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=33.6351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.252 g/mol  logS: -1.25286  SlogP: -0.4133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0873352  Sterimol/B1: 2.95491  Sterimol/B2: 3.36913  Sterimol/B3: 3.68039
  Sterimol/B4: 4.21734  Sterimol/L: 14.8503 
 
 Surface and Volume Properties
  Accessible surface: 448.582  Positive charged surface: 296.683  Negative charged surface: 151.899  Volume: 222
  Hydrophobic surface: 259.888  Hydrophilic surface: 188.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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MMs03495562
PUBCHEM-ZINC06020479