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IFLAB-ZINC03861148

 MMsINC code: MMs02005449
Type: Ionized
Formula: C8H10O4-2
SMILES:   O=C([O-])C1CCCCC1C(=O)[O-]
InChI:   InChI=1/C8H12O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)/p-2/t5-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=33.9824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.164 g/mol  logS: -1.1989  SlogP: -1.7074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.254884  Sterimol/B1: 2.87464  Sterimol/B2: 3.42993  Sterimol/B3: 3.71396
  Sterimol/B4: 5.13077  Sterimol/L: 8.38481 
 
 Surface and Volume Properties
  Accessible surface: 327.481  Positive charged surface: 177.427  Negative charged surface: 150.054  Volume: 151.875
  Hydrophobic surface: 174.949  Hydrophilic surface: 152.532
 
 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:


MMs02005448
IFLAB-ZINC03861148