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PUBCHEM-ZINC06762072

 MMsINC code: MMs03855402
Type: Neutral
Formula: C6H10O5
SMILES:   OC(C(C(O)=O)(C)C)C(O)=O
InChI:   InChI=1/C6H10O5/c1-6(2,5(10)11)3(7)4(8)9/h3,7H,1-2H3,(H,8,9)(H,10,11)/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=25.7425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.141 g/mol  logS: 0.33486  SlogP: -0.4573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.339874  Sterimol/B1: 2.07094  Sterimol/B2: 3.49228  Sterimol/B3: 3.95717
  Sterimol/B4: 4.81425  Sterimol/L: 9.71482 
 
 Surface and Volume Properties
  Accessible surface: 314.85  Positive charged surface: 188.352  Negative charged surface: 126.499  Volume: 137.25
  Hydrophobic surface: 87.2252  Hydrophilic surface: 227.6248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs03855403
PUBCHEM-ZINC06762072