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PUBCHEM-ZINC04831025

 MMsINC code: MMs03176893
Type: Neutral
Formula: C6H10O5
SMILES:   O(CC(CC(O)=O)C(O)=O)C
InChI:   InChI=1/C6H10O5/c1-11-3-4(6(9)10)2-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10)/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=9.84213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.141 g/mol  logS: 0.63674  SlogP: -0.1917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0732472  Sterimol/B1: 2.68791  Sterimol/B2: 3.07167  Sterimol/B3: 3.30862
  Sterimol/B4: 4.38655  Sterimol/L: 11.6003 
 
 Surface and Volume Properties
  Accessible surface: 341.898  Positive charged surface: 257.396  Negative charged surface: 84.5023  Volume: 143
  Hydrophobic surface: 172.328  Hydrophilic surface: 169.57
 
 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


MMs03176894
PUBCHEM-ZINC04831025