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PUBCHEM-ZINC05132613

 MMsINC code: MMs03207566
Type: Ionized
Formula: C10H12O5-2
SMILES:   OC(C(C\C(=C\C)\C(=O)[O-])=C)(C(=O)[O-])C
InChI:   InChI=1/C10H14O5/c1-4-7(8(11)12)5-6(2)10(3,15)9(13)14/h4,15H,2,5H2,1,3H3,(H,11,12)(H,13,14)/p-2/b7-4-/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=56.0878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.201 g/mol  logS: -1.45175  SlogP: -1.8702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181913  Sterimol/B1: 2.80497  Sterimol/B2: 3.23567  Sterimol/B3: 3.79147
  Sterimol/B4: 5.51371  Sterimol/L: 11.3648 
 
 Surface and Volume Properties
  Accessible surface: 394.641  Positive charged surface: 192.488  Negative charged surface: 202.153  Volume: 198.5
  Hydrophobic surface: 177.011  Hydrophilic surface: 217.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  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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Parent related molecule:


MMs03207565
PUBCHEM-ZINC05132613