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ACROSORGANICS-ZINC03860442

 MMsINC code: MMs00015410
Type: Neutral
Formula: C8H12O2
SMILES:   O(CC)C1=CC(=O)CCC1
InChI:   InChI=1/C8H12O2/c1-2-10-8-5-3-4-7(9)6-8/h6H,2-5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.9384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.182 g/mol  logS: -0.95578  SlogP: 1.6598  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.066992  Sterimol/B1: 2.83704  Sterimol/B2: 2.96609  Sterimol/B3: 3.48857
  Sterimol/B4: 4.66914  Sterimol/L: 11.04 
 
 Surface and Volume Properties
  Accessible surface: 341.455  Positive charged surface: 230.483  Negative charged surface: 110.972  Volume: 146
  Hydrophobic surface: 264.206  Hydrophilic surface: 77.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.