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ALFAAESAR-ZINC02032398

 MMsINC code: MMs00022417
Type: Neutral
Formula: C6H10O
SMILES:   OC(CC#C)CC
InChI:   InChI=1/C6H10O/c1-3-5-6(7)4-2/h1,6-7H,4-5H2,2H3/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.0195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 98.145 g/mol  logS: -0.71755  SlogP: 0.780608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142222  Sterimol/B1: 2.53209  Sterimol/B2: 2.69248  Sterimol/B3: 3.35211
  Sterimol/B4: 3.53137  Sterimol/L: 10.7651 
 
 Surface and Volume Properties
  Accessible surface: 299.706  Positive charged surface: 183.964  Negative charged surface: 115.742  Volume: 118.25
  Hydrophobic surface: 223.066  Hydrophilic surface: 76.64
 
 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.