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ALFAAESAR-ZINC02563381

 MMsINC code: MMs00023800
Type: Neutral
Formula: C7H14O
SMILES:   OC(C(C)C)CC=C
InChI:   InChI=1/C7H14O/c1-4-5-7(8)6(2)3/h4,6-8H,1,5H2,2-3H3/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.4268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.188 g/mol  logS: -0.81035  SlogP: 1.5794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148706  Sterimol/B1: 2.03192  Sterimol/B2: 3.12547  Sterimol/B3: 3.35257
  Sterimol/B4: 4.79667  Sterimol/L: 10.76 
 
 Surface and Volume Properties
  Accessible surface: 319.829  Positive charged surface: 212.243  Negative charged surface: 107.586  Volume: 138.25
  Hydrophobic surface: 202.878  Hydrophilic surface: 116.951
 
 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.