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PUBCHEM-ZINC04975193

 MMsINC code: MMs03186871
Type: Neutral
Formula: C8H10O2
SMILES:   o1cc(C)c(C(=O)C)c1C
InChI:   InChI=1/C8H10O2/c1-5-4-10-7(3)8(5)6(2)9/h4H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.166 g/mol  logS: -1.76966  SlogP: 2.09904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134997  Sterimol/B1: 3.06647  Sterimol/B2: 3.3834  Sterimol/B3: 4.26191
  Sterimol/B4: 4.27434  Sterimol/L: 9.20002 
 
 Surface and Volume Properties
  Accessible surface: 332.123  Positive charged surface: 178.594  Negative charged surface: 153.529  Volume: 143.375
  Hydrophobic surface: 286.928  Hydrophilic surface: 45.195
 
 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.