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NCID-ZINC01667502

 MMsINC code: MMs02303667
Type: Neutral
Formula: C6H10O
SMILES:   OC(CC#C)(C)C
InChI:   InChI=1/C6H10O/c1-4-5-6(2,3)7/h1,7H,5H2,2-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.1967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 98.145 g/mol  logS: -0.84299  SlogP: 0.780608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.259437  Sterimol/B1: 2.95393  Sterimol/B2: 3.00916  Sterimol/B3: 3.49504
  Sterimol/B4: 4.03024  Sterimol/L: 9.54679 
 
 Surface and Volume Properties
  Accessible surface: 289.825  Positive charged surface: 173.042  Negative charged surface: 116.783  Volume: 116
  Hydrophobic surface: 200.572  Hydrophilic surface: 89.253
 
 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.