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PUBCHEM-ZINC05828408

 MMsINC code: MMs03403899
Type: Neutral
Formula: C7H10O7
SMILES:   OC(C(CCC(O)=O)C(O)=O)C(O)=O
InChI:   InChI=1/C7H10O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h3,5,10H,1-2H2,(H,8,9)(H,11,12)(H,13,14)/t3-,5-/m1/s1

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Potential Energy
Epot(MMFF94)=5.16185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.15 g/mol  logS: 0.78431  SlogP: -1.0025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203368  Sterimol/B1: 3.29773  Sterimol/B2: 3.43291  Sterimol/B3: 3.7795
  Sterimol/B4: 5.43842  Sterimol/L: 10.4984 
 
 Surface and Volume Properties
  Accessible surface: 371.584  Positive charged surface: 211.531  Negative charged surface: 160.053  Volume: 164.25
  Hydrophobic surface: 69.6367  Hydrophilic surface: 301.9473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  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


MMs03403900
PUBCHEM-ZINC05828408