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ALFAAESAR-ZINC02163959

 MMsINC code: MMs00022649
Type: Neutral
Formula: C9H16O
SMILES:   OC1(CCCCC1)CC=C
InChI:   InChI=1/C9H16O/c1-2-6-9(10)7-4-3-5-8-9/h2,10H,1,3-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.5162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.226 g/mol  logS: -1.55074  SlogP: 2.2577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200272  Sterimol/B1: 2.52178  Sterimol/B2: 3.58212  Sterimol/B3: 4.0006
  Sterimol/B4: 4.27195  Sterimol/L: 10.6629 
 
 Surface and Volume Properties
  Accessible surface: 343.202  Positive charged surface: 247.191  Negative charged surface: 96.0109  Volume: 162.25
  Hydrophobic surface: 272.035  Hydrophilic surface: 71.167
 
 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.