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SPECS-ZINC04664699

 MMsINC code: MMs03942417
Type: Ionized
Formula: C8H10O5-2
SMILES:   O=C(CCCC(=O)[O-])CCC(=O)[O-]
InChI:   InChI=1/C8H12O5/c9-6(4-5-8(12)13)2-1-3-7(10)11/h1-5H2,(H,10,11)(H,12,13)/p-2

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Potential Energy
Epot(MMFF94)=9.37346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.163 g/mol  logS: -0.16392  SlogP: -1.9942  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0349963  Sterimol/B1: 2.38183  Sterimol/B2: 2.39107  Sterimol/B3: 2.9833
  Sterimol/B4: 3.76583  Sterimol/L: 14.6488 
 
 Surface and Volume Properties
  Accessible surface: 386.671  Positive charged surface: 205.669  Negative charged surface: 181.002  Volume: 165.5
  Hydrophobic surface: 160.289  Hydrophilic surface: 226.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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MMs03942416
SPECS-ZINC04664699