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ALFAAESAR-ZINC02041080

 MMsINC code: MMs00022515
Type: Neutral
Formula: C6H10O
SMILES:   OC(C#CCC)C
InChI:   InChI=1/C6H10O/c1-3-4-5-6(2)7/h6-7H,3H2,1-2H3/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.649824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 98.145 g/mol  logS: -1.47948  SlogP: 0.780608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137855  Sterimol/B1: 2.25066  Sterimol/B2: 3.29214  Sterimol/B3: 3.29714
  Sterimol/B4: 3.72331  Sterimol/L: 10.4093 
 
 Surface and Volume Properties
  Accessible surface: 308.154  Positive charged surface: 215.357  Negative charged surface: 92.797  Volume: 116.625
  Hydrophobic surface: 186.698  Hydrophilic surface: 121.456
 
 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.