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ACROSORGANICS-ZINC01602945

 MMsINC code: MMs00009810
Type: Neutral
Formula: C8H10O2
SMILES:   o1c(C)c(cc1C)C(=O)C
InChI:   InChI=1/C8H10O2/c1-5-4-8(6(2)9)7(3)10-5/h4H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.8645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.166 g/mol  logS: -1.92258  SlogP: 2.09904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508757  Sterimol/B1: 2.51211  Sterimol/B2: 2.51327  Sterimol/B3: 3.32811
  Sterimol/B4: 5.41074  Sterimol/L: 9.803 
 
 Surface and Volume Properties
  Accessible surface: 335.683  Positive charged surface: 191.074  Negative charged surface: 144.609  Volume: 144.5
  Hydrophobic surface: 291.198  Hydrophilic surface: 44.485
 
 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: no related molecules available.