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ACROSORGANICS-ZINC00154592

 MMsINC code: MMs00004947
Type: Neutral
Formula: C8H8O2
SMILES:   o1cccc1\C=C\C(=O)C
InChI:   InChI=1/C8H8O2/c1-7(9)4-5-8-3-2-6-10-8/h2-6H,1H3/b5-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.15 g/mol  logS: -1.95454  SlogP: 1.8818  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0110237  Sterimol/B1: 2.37505  Sterimol/B2: 2.37506  Sterimol/B3: 3.20167
  Sterimol/B4: 3.94884  Sterimol/L: 12.0388 
 
 Surface and Volume Properties
  Accessible surface: 333.963  Positive charged surface: 169.901  Negative charged surface: 164.062  Volume: 141.375
  Hydrophobic surface: 287.169  Hydrophilic surface: 46.794
 
 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


MMs00004948
ACROSORGANICS-ZINC00154592