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PUBCHEM-ZINC01530239

 MMsINC code: MMs02813265
Type: Neutral
Formula: C7H10O6
SMILES:   OC(CC(=O)C(O)=O)CCC(O)=O
InChI:   InChI=1/C7H10O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h4,8H,1-3H2,(H,10,11)(H,12,13)/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=18.085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.151 g/mol  logS: 0.32336  SlogP: -0.7441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519154  Sterimol/B1: 2.80283  Sterimol/B2: 2.85909  Sterimol/B3: 3.04841
  Sterimol/B4: 3.64267  Sterimol/L: 14.1087 
 
 Surface and Volume Properties
  Accessible surface: 374.875  Positive charged surface: 226.605  Negative charged surface: 148.27  Volume: 159.75
  Hydrophobic surface: 104.996  Hydrophilic surface: 269.879
 
 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


MMs02813266
PUBCHEM-ZINC01530239