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PUBCHEM-ZINC03645619

 MMsINC code: MMs03032688
Type: Neutral
Formula: C8H12O6
SMILES:   O(C)C1C(=O)C(O)C(O)(CC1=O)CO
InChI:   InChI=1/C8H12O6/c1-14-6-4(10)2-8(13,3-9)7(12)5(6)11/h6-7,9,12-13H,2-3H2,1H3/t6-,7+,8+/m1/s1

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Potential Energy
Epot(MMFF94)=55.191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.178 g/mol  logS: 0.18098  SlogP: -2.3724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168751  Sterimol/B1: 2.48882  Sterimol/B2: 3.21371  Sterimol/B3: 4.05739
  Sterimol/B4: 4.94561  Sterimol/L: 11.1621 
 
 Surface and Volume Properties
  Accessible surface: 373.731  Positive charged surface: 264.035  Negative charged surface: 109.696  Volume: 172
  Hydrophobic surface: 178.444  Hydrophilic surface: 195.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03032689
PUBCHEM-ZINC03645619


MMs03032690
PUBCHEM-ZINC03645619