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PUBCHEM-ZINC05735530

 MMsINC code: MMs03365465
Type: Neutral
Formula: C8H12O5
SMILES:   O1C(C(O)=O)(C)C(O)(C)C(C)C1=O
InChI:   InChI=1/C8H12O5/c1-4-5(9)13-8(3,6(10)11)7(4,2)12/h4,12H,1-3H3,(H,10,11)/t4-,7-,8+/m1/s1

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Potential Energy
Epot(MMFF94)=46.2347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.179 g/mol  logS: -0.67896  SlogP: -0.2264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.314405  Sterimol/B1: 3.24495  Sterimol/B2: 3.79398  Sterimol/B3: 3.8409
  Sterimol/B4: 4.0868  Sterimol/L: 10.0509 
 
 Surface and Volume Properties
  Accessible surface: 345.999  Positive charged surface: 205.932  Negative charged surface: 140.067  Volume: 164
  Hydrophobic surface: 139.719  Hydrophilic surface: 206.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03365466
PUBCHEM-ZINC05735530