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IBS-ZINC02017308

 MMsINC code: MMs01780764
Type: Neutral
Formula: C10H20O
SMILES:   OC(CCCC(C=C)C)(C)C
InChI:   InChI=1/C10H20O/c1-5-9(2)7-6-8-10(3,4)11/h5,9,11H,1,6-8H2,2-4H3/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.6644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.269 g/mol  logS: -2.7949  SlogP: 2.7497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0961175  Sterimol/B1: 1.969  Sterimol/B2: 2.94156  Sterimol/B3: 3.46688
  Sterimol/B4: 4.94642  Sterimol/L: 13.1089 
 
 Surface and Volume Properties
  Accessible surface: 404.649  Positive charged surface: 285.626  Negative charged surface: 119.023  Volume: 190
  Hydrophobic surface: 269.013  Hydrophilic surface: 135.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.