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PUBCHEM-ZINC02390309

 MMsINC code: MMs02886978
Type: Neutral
Formula: C6H10O
SMILES:   OC(C#CC)(C)C
InChI:   InChI=1/C6H10O/c1-4-5-6(2,3)7/h7H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.30004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 98.145 g/mol  logS: -1.29147  SlogP: 0.780608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152919  Sterimol/B1: 2.95392  Sterimol/B2: 3.42109  Sterimol/B3: 3.62424
  Sterimol/B4: 3.6247  Sterimol/L: 9.20677 
 
 Surface and Volume Properties
  Accessible surface: 304.756  Positive charged surface: 189.545  Negative charged surface: 115.212  Volume: 117.625
  Hydrophobic surface: 193.211  Hydrophilic surface: 111.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.