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MAYBRIDGE-ZINC02152327

 MMsINC code: MMs02158834
Type: Neutral
Formula: C12H22O4
SMILES:   OC(=O)C(CCCCC(C(O)=O)(C)C)(C)C
InChI:   InChI=1/C12H22O4/c1-11(2,9(13)14)7-5-6-8-12(3,4)10(15)16/h5-8H2,1-4H3,(H,13,14)(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.9232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.304 g/mol  logS: -1.58712  SlogP: 2.7684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101391  Sterimol/B1: 2.37485  Sterimol/B2: 3.00099  Sterimol/B3: 4.8216
  Sterimol/B4: 4.87439  Sterimol/L: 15.052 
 
 Surface and Volume Properties
  Accessible surface: 467.385  Positive charged surface: 309.108  Negative charged surface: 158.277  Volume: 235.125
  Hydrophobic surface: 234.487  Hydrophilic surface: 232.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02158835
MAYBRIDGE-ZINC02152327