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CHEMBRIDGE-ZINC02913404

 MMsINC code: MMs00740921
Type: Neutral
Formula: C8H10O8
SMILES:   O(C(C(OC(=O)C)C(O)=O)C(O)=O)C(=O)C
InChI:   InChI=1/C8H10O8/c1-3(9)15-5(7(11)12)6(8(13)14)16-4(2)10/h5-6H,1-2H3,(H,11,12)(H,13,14)/t5-,6+

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Potential Energy
Epot(MMFF94)=12.584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.16 g/mol  logS: -0.41328  SlogP: -0.981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657351  Sterimol/B1: 3.02625  Sterimol/B2: 3.35799  Sterimol/B3: 4.68465
  Sterimol/B4: 4.71289  Sterimol/L: 13.0421 
 
 Surface and Volume Properties
  Accessible surface: 420.89  Positive charged surface: 232.441  Negative charged surface: 188.449  Volume: 189.25
  Hydrophobic surface: 192.463  Hydrophilic surface: 228.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00740922
CHEMBRIDGE-ZINC02913404