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NCID-ZINC01687331

 MMsINC code: MMs02320074
Type: Ionized
Formula: C8H12O4-2
SMILES:   O=C([O-])C(CCC(C(=O)[O-])C)C
InChI:   InChI=1/C8H14O4/c1-5(7(9)10)3-4-6(2)8(11)12/h5-6H,3-4H2,1-2H3,(H,9,10)(H,11,12)/p-2/t5-,6-/m1/s1

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Potential Energy
Epot(MMFF94)=26.6906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.18 g/mol  logS: -0.67404  SlogP: -1.4614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149014  Sterimol/B1: 2.40113  Sterimol/B2: 2.97346  Sterimol/B3: 3.63294
  Sterimol/B4: 4.86473  Sterimol/L: 12.017 
 
 Surface and Volume Properties
  Accessible surface: 366.219  Positive charged surface: 194.351  Negative charged surface: 171.867  Volume: 161.375
  Hydrophobic surface: 163.413  Hydrophilic surface: 202.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs02320073
NCID-ZINC01687331