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ALFAAESAR-ZINC01561516

 MMsINC code: MMs00021294
Type: Neutral
Formula: C7H10O2
SMILES:   O(CC=C)C(=O)\C=C\C
InChI:   InChI=1/C7H10O2/c1-3-5-7(8)9-6-4-2/h3-5H,2,6H2,1H3/b5-3+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.8976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.155 g/mol  logS: -1.32157  SlogP: 1.2917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030954  Sterimol/B1: 2.42389  Sterimol/B2: 2.58705  Sterimol/B3: 2.85818
  Sterimol/B4: 3.66422  Sterimol/L: 12.9729 
 
 Surface and Volume Properties
  Accessible surface: 344.91  Positive charged surface: 207.234  Negative charged surface: 137.677  Volume: 137.875
  Hydrophobic surface: 225.339  Hydrophilic surface: 119.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.