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MAYBRIDGE-ZINC04336269

 MMsINC code: MMs02168558
Type: Ionized
Formula: C12H16O5-2
SMILES:   O=C1C(CCCC1CCC(=O)[O-])CCC(=O)[O-]
InChI:   InChI=1/C12H18O5/c13-10(14)6-4-8-2-1-3-9(12(8)17)5-7-11(15)16/h8-9H,1-7H2,(H,13,14)(H,15,16)/p-2/t8-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=22.1245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.255 g/mol  logS: -1.18241  SlogP: -0.968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14176  Sterimol/B1: 2.57636  Sterimol/B2: 2.86791  Sterimol/B3: 4.19228
  Sterimol/B4: 7.67134  Sterimol/L: 12.5807 
 
 Surface and Volume Properties
  Accessible surface: 450.349  Positive charged surface: 255.494  Negative charged surface: 194.855  Volume: 224.5
  Hydrophobic surface: 231.701  Hydrophilic surface: 218.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 4  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs02168557
MAYBRIDGE-ZINC04336269