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PUBCHEM-ZINC03650179

 MMsINC code: MMs03033754
Type: Neutral
Formula: C6H12O3
SMILES:   OC(CCC(O)=O)CC
InChI:   InChI=1/C6H12O3/c1-2-5(7)3-4-6(8)9/h5,7H,2-4H2,1H3,(H,8,9)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=-0.538849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.159 g/mol  logS: 0.00349  SlogP: 0.6221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0908704  Sterimol/B1: 2.57847  Sterimol/B2: 3.10961  Sterimol/B3: 3.15974
  Sterimol/B4: 3.22798  Sterimol/L: 11.8707 
 
 Surface and Volume Properties
  Accessible surface: 328.082  Positive charged surface: 229.788  Negative charged surface: 98.2942  Volume: 132.625
  Hydrophobic surface: 169.531  Hydrophilic surface: 158.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03033755
PUBCHEM-ZINC03650179