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NCID-ZINC05208346

 MMsINC code: MMs02448990
Type: Ionized
Formula: C9H10O5-2
SMILES:   O=C1CC(C(=O)[O-])C(C(=O)[O-])C1CC
InChI:   InChI=1/C9H12O5/c1-2-4-6(10)3-5(8(11)12)7(4)9(13)14/h4-5,7H,2-3H2,1H3,(H,11,12)(H,13,14)/p-2/t4-,5-,7-/m1/s1

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Potential Energy
Epot(MMFF94)=31.8814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.174 g/mol  logS: -0.5771  SlogP: -2.2824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18899  Sterimol/B1: 2.80023  Sterimol/B2: 3.35549  Sterimol/B3: 3.77036
  Sterimol/B4: 5.06849  Sterimol/L: 10.6709 
 
 Surface and Volume Properties
  Accessible surface: 360.853  Positive charged surface: 173.634  Negative charged surface: 187.22  Volume: 169.375
  Hydrophobic surface: 152.261  Hydrophilic surface: 208.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 4  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs02448989
NCID-ZINC05208346