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NCID-ZINC01716713

 MMsINC code: MMs02342287
Type: Neutral
Formula: C8H14O4
SMILES:   OC(=O)C(CCC(C)C)C(O)=O
InChI:   InChI=1/C8H14O4/c1-5(2)3-4-6(7(9)10)8(11)12/h5-6H,3-4H2,1-2H3,(H,9,10)(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.13162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.196 g/mol  logS: -1.72679  SlogP: 1.208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0769284  Sterimol/B1: 2.38064  Sterimol/B2: 2.78804  Sterimol/B3: 3.06762
  Sterimol/B4: 5.41966  Sterimol/L: 11.5809 
 
 Surface and Volume Properties
  Accessible surface: 371.856  Positive charged surface: 248.505  Negative charged surface: 123.351  Volume: 168.75
  Hydrophobic surface: 162.09  Hydrophilic surface: 209.766
 
 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


MMs02342288
NCID-ZINC01716713