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PUBCHEM-ZINC06491584

 MMsINC code: MMs03765217
Type: Neutral
Formula: C8H14O5
SMILES:   O(C(CC(O)=O)C)C(=O)CC(O)C
InChI:   InChI=1/C8H14O5/c1-5(9)3-8(12)13-6(2)4-7(10)11/h5-6,9H,3-4H2,1-2H3,(H,10,11)/t5-,6+/m1/s1

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Potential Energy
Epot(MMFF94)=4.84801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.195 g/mol  logS: -0.21027  SlogP: 0.1637  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0690859  Sterimol/B1: 2.73016  Sterimol/B2: 3.20289  Sterimol/B3: 3.88257
  Sterimol/B4: 4.92874  Sterimol/L: 12.2608 
 
 Surface and Volume Properties
  Accessible surface: 408.08  Positive charged surface: 277.708  Negative charged surface: 130.373  Volume: 179
  Hydrophobic surface: 208.786  Hydrophilic surface: 199.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03765218
PUBCHEM-ZINC06491584