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PUBCHEM-ZINC03623497

 MMsINC code: MMs03025051
Type: Ionized
Formula: C10H14O5-2
SMILES:   OC(C(C\C(=C\C)\C(=O)[O-])C)(C(=O)[O-])C
InChI:   InChI=1/C10H16O5/c1-4-7(8(11)12)5-6(2)10(3,15)9(13)14/h4,6,15H,5H2,1-3H3,(H,11,12)(H,13,14)/p-2/b7-4-/t6-,10-/m1/s1

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Potential Energy
Epot(MMFF94)=53.0664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.217 g/mol  logS: -1.34947  SlogP: -1.7903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187669  Sterimol/B1: 2.71859  Sterimol/B2: 3.42192  Sterimol/B3: 4.70099
  Sterimol/B4: 4.82956  Sterimol/L: 11.5271 
 
 Surface and Volume Properties
  Accessible surface: 407.129  Positive charged surface: 207.725  Negative charged surface: 199.405  Volume: 199.5
  Hydrophobic surface: 198.876  Hydrophilic surface: 208.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03025050
PUBCHEM-ZINC03623497