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PUBCHEM-ZINC01529894

 MMsINC code: MMs02813131
Type: Neutral
Formula: C7H10O5
SMILES:   OC(=O)C(C(C)C)C(=O)C(O)=O
InChI:   InChI=1/C7H10O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-4H,1-2H3,(H,9,10)(H,11,12)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=35.1327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.152 g/mol  logS: -1.0277  SlogP: -0.0031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125882  Sterimol/B1: 2.38335  Sterimol/B2: 2.779  Sterimol/B3: 3.15306
  Sterimol/B4: 6.26353  Sterimol/L: 10.0577 
 
 Surface and Volume Properties
  Accessible surface: 334.129  Positive charged surface: 200.291  Negative charged surface: 133.838  Volume: 150.25
  Hydrophobic surface: 103.418  Hydrophilic surface: 230.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02813132
PUBCHEM-ZINC01529894