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ALFAAESAR-ZINC02508088

 MMsINC code: MMs00023232
Type: Neutral
Formula: C7H14O
SMILES:   OC(CCC=C)CC
InChI:   InChI=1/C7H14O/c1-3-5-6-7(8)4-2/h3,7-8H,1,4-6H2,2H3/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.19907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.188 g/mol  logS: -1.1238  SlogP: 1.7235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103917  Sterimol/B1: 2.35037  Sterimol/B2: 2.59575  Sterimol/B3: 2.97232
  Sterimol/B4: 3.76525  Sterimol/L: 11.9123 
 
 Surface and Volume Properties
  Accessible surface: 336.198  Positive charged surface: 232.191  Negative charged surface: 104.006  Volume: 139.75
  Hydrophobic surface: 223.718  Hydrophilic surface: 112.48
 
 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.