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PUBCHEM-ZINC01529836

 MMsINC code: MMs02813083
Type: Neutral
Formula: C7H10O6
SMILES:   OC(CC(=O)C(O)=O)(CC(O)=O)C
InChI:   InChI=1/C7H10O6/c1-7(13,3-5(9)10)2-4(8)6(11)12/h13H,2-3H2,1H3,(H,9,10)(H,11,12)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=35.294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.151 g/mol  logS: 0.19792  SlogP: -0.7441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118896  Sterimol/B1: 2.40129  Sterimol/B2: 2.94417  Sterimol/B3: 3.54771
  Sterimol/B4: 5.5866  Sterimol/L: 11.53 
 
 Surface and Volume Properties
  Accessible surface: 355.686  Positive charged surface: 209.894  Negative charged surface: 145.792  Volume: 156.25
  Hydrophobic surface: 98.109  Hydrophilic surface: 257.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02813084
PUBCHEM-ZINC01529836