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ALFAAESAR-ZINC05225232

 MMsINC code: MMs00025436
Type: Neutral
Formula: C9H16O
SMILES:   OC(C(C=C)C)C(C=C)C
InChI:   InChI=1/C9H16O/c1-5-7(3)9(10)8(4)6-2/h5-10H,1-2H2,3-4H3/t7-,8+,9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.6224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.226 g/mol  logS: -1.17474  SlogP: 1.9915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.34642  Sterimol/B1: 2.25257  Sterimol/B2: 3.40707  Sterimol/B3: 3.76091
  Sterimol/B4: 5.66485  Sterimol/L: 10.5658 
 
 Surface and Volume Properties
  Accessible surface: 358.875  Positive charged surface: 230.669  Negative charged surface: 128.206  Volume: 167.5
  Hydrophobic surface: 216.616  Hydrophilic surface: 142.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.