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PUBCHEM-ZINC05844289

 MMsINC code: MMs03412591
Type: Ionized
Formula: C12H14O5-2
SMILES:   o1c(CCC(=O)[O-])c(C(=O)[O-])c(C)c1CCC
InChI:   InChI=1/C12H16O5/c1-3-4-8-7(2)11(12(15)16)9(17-8)5-6-10(13)14/h3-6H2,1-2H3,(H,13,14)(H,15,16)/p-2

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Potential Energy
Epot(MMFF94)=19.8099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.239 g/mol  logS: -2.73039  SlogP: -0.41354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0785958  Sterimol/B1: 2.46831  Sterimol/B2: 2.7561  Sterimol/B3: 3.28993
  Sterimol/B4: 7.15348  Sterimol/L: 13.5348 
 
 Surface and Volume Properties
  Accessible surface: 459.872  Positive charged surface: 270.127  Negative charged surface: 189.745  Volume: 222.5
  Hydrophobic surface: 261.373  Hydrophilic surface: 198.499
 
 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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MMs03412590
PUBCHEM-ZINC05844289