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PUBCHEM-ZINC05854864

 MMsINC code: MMs03419034
Type: Ionized
Formula: C8H11O4-
SMILES:   O(C(=O)C\C(=C/C(=O)[O-])\C)CC
InChI:   InChI=1/C8H12O4/c1-3-12-8(11)5-6(2)4-7(9)10/h4H,3,5H2,1-2H3,(H,9,10)/p-1/b6-4+

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Potential Energy
Epot(MMFF94)=15.9974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.172 g/mol  logS: -1.30035  SlogP: -0.3642  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.070046  Sterimol/B1: 3.08317  Sterimol/B2: 3.14442  Sterimol/B3: 3.4051
  Sterimol/B4: 3.84415  Sterimol/L: 13.2206 
 
 Surface and Volume Properties
  Accessible surface: 384.957  Positive charged surface: 235.947  Negative charged surface: 149.011  Volume: 165.25
  Hydrophobic surface: 220.186  Hydrophilic surface: 164.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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:


MMs03419033
PUBCHEM-ZINC05854864