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ACROSORGANICS-ZINC00330142

 MMsINC code: MMs00006666
Type: Neutral
Formula: C8H8O2
SMILES:   OC(=O)c1cc(ccc1)C
InChI:   InChI=1/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.7604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.15 g/mol  logS: -1.8282  SlogP: 1.69322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174696  Sterimol/B1: 2.10367  Sterimol/B2: 2.51223  Sterimol/B3: 2.88171
  Sterimol/B4: 5.42738  Sterimol/L: 10.5213 
 
 Surface and Volume Properties
  Accessible surface: 319.97  Positive charged surface: 179.682  Negative charged surface: 140.288  Volume: 135.625
  Hydrophobic surface: 223.945  Hydrophilic surface: 96.025
 
 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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Ions/Tautomers related molecules


MMs00006667
ACROSORGANICS-ZINC00330142