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ALFAAESAR-ZINC05227164

 MMsINC code: MMs00025660
Type: Neutral
Formula: C6H10O
SMILES:   OC(CC)C#CC
InChI:   InChI=1/C6H10O/c1-3-5-6(7)4-2/h6-7H,4H2,1-2H3/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.54508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 98.145 g/mol  logS: -1.16603  SlogP: 0.780608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0813883  Sterimol/B1: 2.67613  Sterimol/B2: 2.85373  Sterimol/B3: 3.04408
  Sterimol/B4: 3.93507  Sterimol/L: 10.4482 
 
 Surface and Volume Properties
  Accessible surface: 306.665  Positive charged surface: 198.228  Negative charged surface: 108.437  Volume: 117.125
  Hydrophobic surface: 204.21  Hydrophilic surface: 102.455
 
 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.