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ACROSORGANICS-ZINC01577653

 MMsINC code: MMs00009472
Type: Ionized
Formula: C8H6O8-4
SMILES:   O=C([O-])C(C(CC(=O)[O-])C(=O)[O-])CC(=O)[O-]
InChI:   InChI=1/C8H10O8/c9-5(10)1-3(7(13)14)4(8(15)16)2-6(11)12/h3-4H,1-2H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16)/p-4/t3-,4-/m0/s1

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Potential Energy
Epot(MMFF94)=95.8825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.128 g/mol  logS: 0.1075  SlogP: -6.0014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.332882  Sterimol/B1: 2.95479  Sterimol/B2: 3.82081  Sterimol/B3: 4.5323
  Sterimol/B4: 4.59117  Sterimol/L: 10.8285 
 
 Surface and Volume Properties
  Accessible surface: 375.017  Positive charged surface: 111.579  Negative charged surface: 263.438  Volume: 172.25
  Hydrophobic surface: 51.0182  Hydrophilic surface: 323.9988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 8  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:


MMs00009471
ACROSORGANICS-ZINC01577653