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ACROSORGANICS-ZINC03860300

 MMsINC code: MMs00015342
Type: Tautomer
Formula: C6H8O2
SMILES:   OC1=CC(=O)CCC1
InChI:   InChI=1/C6H8O2/c7-5-2-1-3-6(8)4-5/h4,7H,1-3H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.19217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 112.128 g/mol  logS: -0.21624  SlogP: 1.1813  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.151305  Sterimol/B1: 2.55552  Sterimol/B2: 2.84456  Sterimol/B3: 3.20857
  Sterimol/B4: 5.26947  Sterimol/L: 8.42056 
 
 Surface and Volume Properties
  Accessible surface: 275.815  Positive charged surface: 168.057  Negative charged surface: 107.758  Volume: 108.75
  Hydrophobic surface: 180.607  Hydrophilic surface: 95.208
 
 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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Parent related molecule:


MMs00015341
ACROSORGANICS-ZINC03860300