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PUBCHEM-ZINC02042200

 MMsINC code: MMs02863422
Type: Neutral
Formula: C8H16O3
SMILES:   OC(CC(C)(C)C)(C(O)=O)C
InChI:   InChI=1/C8H16O3/c1-7(2,3)5-8(4,11)6(9)10/h11H,5H2,1-4H3,(H,9,10)/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.213 g/mol  logS: -1.78569  SlogP: 1.2582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.298399  Sterimol/B1: 2.05013  Sterimol/B2: 3.16867  Sterimol/B3: 3.71894
  Sterimol/B4: 4.79218  Sterimol/L: 10.6265 
 
 Surface and Volume Properties
  Accessible surface: 339.62  Positive charged surface: 221.149  Negative charged surface: 118.471  Volume: 163
  Hydrophobic surface: 163.944  Hydrophilic surface: 175.676
 
 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


MMs02863423
PUBCHEM-ZINC02042200