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PUBCHEM-ZINC06020394

 MMsINC code: MMs03495469
Type: Neutral
Formula: C10H20O
SMILES:   O=CC(C(CC(C)(C)C)C)C
InChI:   InChI=1/C10H20O/c1-8(9(2)7-11)6-10(3,4)5/h7-9H,6H2,1-5H3/t8-,9+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.269 g/mol  logS: -3.12531  SlogP: 2.8937  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.214362  Sterimol/B1: 1.969  Sterimol/B2: 2.9968  Sterimol/B3: 3.65419
  Sterimol/B4: 5.49917  Sterimol/L: 10.9641 
 
 Surface and Volume Properties
  Accessible surface: 367.267  Positive charged surface: 246.066  Negative charged surface: 121.201  Volume: 185
  Hydrophobic surface: 235.156  Hydrophilic surface: 132.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.