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ALFAAESAR-ZINC02034723

 MMsINC code: MMs00022434
Type: Neutral
Formula: C6H12O
SMILES:   O=C(C(CC)C)C
InChI:   InChI=1/C6H12O/c1-4-5(2)6(3)7/h5H,4H2,1-3H3/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.5662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 100.161 g/mol  logS: -0.85537  SlogP: 1.6215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171028  Sterimol/B1: 2.564  Sterimol/B2: 3.01976  Sterimol/B3: 3.54426
  Sterimol/B4: 3.87118  Sterimol/L: 9.53764 
 
 Surface and Volume Properties
  Accessible surface: 290.654  Positive charged surface: 193.976  Negative charged surface: 96.6786  Volume: 120.625
  Hydrophobic surface: 217.405  Hydrophilic surface: 73.249
 
 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.