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CHEMBRIDGE-ZINC01690029

 MMsINC code: MMs00694998
Type: Ionized
Formula: C8H9O6-3
SMILES:   O=C([O-])C(CCC(=O)[O-])CCC(=O)[O-]
InChI:   InChI=1/C8H12O6/c9-6(10)3-1-5(8(13)14)2-4-7(11)12/h5H,1-4H2,(H,9,10)(H,11,12)(H,13,14)/p-3

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Potential Energy
Epot(MMFF94)=40.2137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.154 g/mol  logS: -0.28327  SlogP: -3.5873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10134  Sterimol/B1: 2.9671  Sterimol/B2: 3.10774  Sterimol/B3: 3.50194
  Sterimol/B4: 4.98614  Sterimol/L: 13.2295 
 
 Surface and Volume Properties
  Accessible surface: 384.868  Positive charged surface: 167.936  Negative charged surface: 216.932  Volume: 168.625
  Hydrophobic surface: 118.986  Hydrophilic surface: 265.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 6  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:


MMs00694997
CHEMBRIDGE-ZINC01690029