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PUBCHEM-ZINC05157270

 MMsINC code: MMs03213729
Type: Neutral
Formula: C5H6O3
SMILES:   OC(=O)C1CC1C=O
InChI:   InChI=1/C5H6O3/c6-2-3-1-4(3)5(7)8/h2-4H,1H2,(H,7,8)/t3-,4+/m0/s1

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Potential Energy
Epot(MMFF94)=9.16057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.1 g/mol  logS: 0.5175  SlogP: -0.094  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.183174  Sterimol/B1: 2.20775  Sterimol/B2: 2.4645  Sterimol/B3: 3.38496
  Sterimol/B4: 4.58132  Sterimol/L: 9.37183 
 
 Surface and Volume Properties
  Accessible surface: 277.861  Positive charged surface: 158.905  Negative charged surface: 118.956  Volume: 102.625
  Hydrophobic surface: 96.4686  Hydrophilic surface: 181.3924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03213730
PUBCHEM-ZINC05157270