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PUBCHEM-ZINC05923127

 MMsINC code: MMs03444901
Type: Neutral
Formula: C6H12O3
SMILES:   OC(C(C(O)=O)C)CC
InChI:   InChI=1/C6H12O3/c1-3-5(7)4(2)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/t4-,5+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.69133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.159 g/mol  logS: 0.00349  SlogP: 0.478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161282  Sterimol/B1: 3.00768  Sterimol/B2: 3.23316  Sterimol/B3: 3.29317
  Sterimol/B4: 3.93881  Sterimol/L: 10.5356 
 
 Surface and Volume Properties
  Accessible surface: 314.035  Positive charged surface: 210.98  Negative charged surface: 103.056  Volume: 132.625
  Hydrophobic surface: 153.055  Hydrophilic surface: 160.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03444902
PUBCHEM-ZINC05923127