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ALFAAESAR-ZINC01850921

 MMsINC code: MMs00022286
Type: Neutral
Formula: C8H8O2
SMILES:   o1cccc1\C=C(\C=O)/C
InChI:   InChI=1/C8H8O2/c1-7(6-9)5-8-3-2-4-10-8/h2-6H,1H3/b7-5-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.9999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.15 g/mol  logS: -1.66533  SlogP: 1.8818  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0159808  Sterimol/B1: 2.07638  Sterimol/B2: 2.49129  Sterimol/B3: 3.29454
  Sterimol/B4: 4.41232  Sterimol/L: 10.6279 
 
 Surface and Volume Properties
  Accessible surface: 322.69  Positive charged surface: 175.505  Negative charged surface: 147.185  Volume: 134.875
  Hydrophobic surface: 262.689  Hydrophilic surface: 60.001
 
 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.