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ACROSORGANICS-ZINC00154592

 MMsINC code: MMs00004948
Type: Tautomer
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)=40.9525 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: 0.0557279  Sterimol/B1: 2.28412  Sterimol/B2: 2.78943  Sterimol/B3: 3.04309
  Sterimol/B4: 4.74874  Sterimol/L: 10.5428 
 
 Surface and Volume Properties
  Accessible surface: 328.104  Positive charged surface: 179.786  Negative charged surface: 148.318  Volume: 135.125
  Hydrophobic surface: 297.464  Hydrophilic surface: 30.64
 
 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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Parent related molecule:


MMs00004947
ACROSORGANICS-ZINC00154592