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MDPI-ZINC03846248

 MMsINC code: MMs02179704
Type: Neutral
Formula: C10H20O
SMILES:   O1C(CCCC1(C)C)(CC)C
InChI:   InChI=1/C10H20O/c1-5-10(4)8-6-7-9(2,3)11-10/h5-8H2,1-4H3/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.1723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.269 g/mol  logS: -1.99794  SlogP: 3.1342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.347499  Sterimol/B1: 2.77469  Sterimol/B2: 3.14224  Sterimol/B3: 3.64011
  Sterimol/B4: 5.69715  Sterimol/L: 9.81195 
 
 Surface and Volume Properties
  Accessible surface: 364.012  Positive charged surface: 269.253  Negative charged surface: 94.7586  Volume: 184.125
  Hydrophobic surface: 293.643  Hydrophilic surface: 70.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.