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NCID-ZINC04404151

 MMsINC code: MMs02385056
Type: Neutral
Formula: C6H10O7
SMILES:   OC(C(O)C(O)C=O)C(O)C(O)=O
InChI:   InChI=1/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4+,5+/m1/s1

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Potential Energy
Epot(MMFF94)=61.4708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.139 g/mol  logS: 1.19123  SlogP: -3.2865  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.139155  Sterimol/B1: 2.79666  Sterimol/B2: 3.1504  Sterimol/B3: 3.72819
  Sterimol/B4: 3.86734  Sterimol/L: 11.4341 
 
 Surface and Volume Properties
  Accessible surface: 347.149  Positive charged surface: 212.689  Negative charged surface: 134.46  Volume: 152.875
  Hydrophobic surface: 69.9858  Hydrophilic surface: 277.1632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02385057
NCID-ZINC04404151