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PUBCHEM-ZINC01850466

 MMsINC code: MMs02825548
Type: Neutral
Formula: C7H10O6
SMILES:   OC(CC(=O)C)(CC(O)=O)C(O)=O
InChI:   InChI=1/C7H10O6/c1-4(8)2-7(13,6(11)12)3-5(9)10/h13H,2-3H2,1H3,(H,9,10)(H,11,12)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=26.7398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.151 g/mol  logS: 0.51777  SlogP: -0.7441  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.14251  Sterimol/B1: 2.9364  Sterimol/B2: 3.12272  Sterimol/B3: 3.4886
  Sterimol/B4: 4.50667  Sterimol/L: 11.7441 
 
 Surface and Volume Properties
  Accessible surface: 362.07  Positive charged surface: 221.637  Negative charged surface: 140.433  Volume: 159.375
  Hydrophobic surface: 146.418  Hydrophilic surface: 215.652
 
 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


MMs02825549
PUBCHEM-ZINC01850466