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PUBCHEM-ZINC01532715

 MMsINC code: MMs02813704
Type: Neutral
Formula: C6H10O3
SMILES:   OC(=O)C(=O)C(CC)C
InChI:   InChI=1/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.9277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.143 g/mol  logS: -0.84385  SlogP: 0.6862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145983  Sterimol/B1: 2.70224  Sterimol/B2: 2.94456  Sterimol/B3: 3.61855
  Sterimol/B4: 4.05321  Sterimol/L: 10.5809 
 
 Surface and Volume Properties
  Accessible surface: 309.232  Positive charged surface: 186.812  Negative charged surface: 122.421  Volume: 127.75
  Hydrophobic surface: 137.644  Hydrophilic surface: 171.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02813705
PUBCHEM-ZINC01532715