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NCID-ZINC04792434

 MMsINC code: MMs02406754
Type: Ionized
Formula: C10H14O5-2
SMILES:   O(CC\C(=C(\CC)/C(=O)[O-])\C(=O)[O-])CC
InChI:   InChI=1/C10H16O5/c1-3-7(9(11)12)8(10(13)14)5-6-15-4-2/h3-6H2,1-2H3,(H,11,12)(H,13,14)/p-2/b8-7-

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Potential Energy
Epot(MMFF94)=37.9256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.217 g/mol  logS: -1.50247  SlogP: -1.3806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0963138  Sterimol/B1: 2.54087  Sterimol/B2: 2.78513  Sterimol/B3: 4.08568
  Sterimol/B4: 7.17168  Sterimol/L: 13.416 
 
 Surface and Volume Properties
  Accessible surface: 435.629  Positive charged surface: 247.119  Negative charged surface: 188.511  Volume: 204.25
  Hydrophobic surface: 235.782  Hydrophilic surface: 199.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs02406753
NCID-ZINC04792434