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PUBCHEM-ZINC05131818

 MMsINC code: MMs03206715
Type: Neutral
Formula: C7H10O8
SMILES:   OC(C(O)CC(=O)C(O)=O)C(O)C(O)=O
InChI:   InChI=1/C7H10O8/c8-2(1-3(9)6(12)13)4(10)5(11)7(14)15/h2,4-5,8,10-11H,1H2,(H,12,13)(H,14,15)/t2-,4-,5-/m0/s1

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Potential Energy
Epot(MMFF94)=59.5526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.149 g/mol  logS: 0.81213  SlogP: -2.8025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0686144  Sterimol/B1: 2.5376  Sterimol/B2: 3.10953  Sterimol/B3: 3.37357
  Sterimol/B4: 3.92592  Sterimol/L: 13.3369 
 
 Surface and Volume Properties
  Accessible surface: 387.216  Positive charged surface: 225.344  Negative charged surface: 161.872  Volume: 171.625
  Hydrophobic surface: 63.0112  Hydrophilic surface: 324.2048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 8  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


MMs03206716
PUBCHEM-ZINC05131818