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PUBCHEM-ZINC02016475

 MMsINC code: MMs02852547
Type: Neutral
Formula: C7H14O2
SMILES:   OC(=O)C(CC)(CC)C
InChI:   InChI=1/C7H14O2/c1-4-7(3,5-2)6(8)9/h4-5H2,1-3H3,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.5381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.187 g/mol  logS: -1.22949  SlogP: 1.8973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.418014  Sterimol/B1: 2.32682  Sterimol/B2: 2.9861  Sterimol/B3: 3.8685
  Sterimol/B4: 6.03832  Sterimol/L: 9.2594 
 
 Surface and Volume Properties
  Accessible surface: 312.444  Positive charged surface: 204.445  Negative charged surface: 107.999  Volume: 140.875
  Hydrophobic surface: 177.935  Hydrophilic surface: 134.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02852548
PUBCHEM-ZINC02016475