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ALFAAESAR-ZINC01765586

 MMsINC code: MMs00022169
Type: Tautomer
Formula: C7H12O2
SMILES:   OC(=O)\C=C/CCCC
InChI:   InChI=1/C7H12O2/c1-2-3-4-5-6-7(8)9/h5-6H,2-4H2,1H3,(H,8,9)/b6-5-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.4762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.171 g/mol  logS: -1.95867  SlogP: 1.8174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0778535  Sterimol/B1: 2.56528  Sterimol/B2: 2.86788  Sterimol/B3: 3.58804
  Sterimol/B4: 4.03185  Sterimol/L: 11.5133 
 
 Surface and Volume Properties
  Accessible surface: 339.338  Positive charged surface: 231.915  Negative charged surface: 107.423  Volume: 138.5
  Hydrophobic surface: 211.357  Hydrophilic surface: 127.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs00022168
ALFAAESAR-ZINC01765586