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ALFAAESAR-ZINC01614581

 MMsINC code: MMs00021512
Type: Neutral
Formula: C8H16O
SMILES:   OC(CC=C)(CC)CC
InChI:   InChI=1/C8H16O/c1-4-7-8(9,5-2)6-3/h4,9H,1,5-7H2,2-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.7792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.215 g/mol  logS: -1.13756  SlogP: 2.1136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.245281  Sterimol/B1: 2.18677  Sterimol/B2: 3.05572  Sterimol/B3: 3.3496
  Sterimol/B4: 6.69802  Sterimol/L: 10.0045 
 
 Surface and Volume Properties
  Accessible surface: 339.75  Positive charged surface: 232.061  Negative charged surface: 107.688  Volume: 156.25
  Hydrophobic surface: 229.389  Hydrophilic surface: 110.361
 
 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.