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PUBCHEM-ZINC06037344

 MMsINC code: MMs03507379
Type: Neutral
Formula: C6H8O3
SMILES:   OC1C(=O)C(CC1=O)C
InChI:   InChI=1/C6H8O3/c1-3-2-4(7)6(9)5(3)8/h3,6,9H,2H2,1H3/t3-,6+/m0/s1

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Potential Energy
Epot(MMFF94)=27.5005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.127 g/mol  logS: -0.16515  SlogP: -0.4747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.272929  Sterimol/B1: 2.48091  Sterimol/B2: 3.43153  Sterimol/B3: 3.64808
  Sterimol/B4: 3.95269  Sterimol/L: 8.20114 
 
 Surface and Volume Properties
  Accessible surface: 289.916  Positive charged surface: 172.728  Negative charged surface: 117.188  Volume: 116.875
  Hydrophobic surface: 131.278  Hydrophilic surface: 158.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.