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PUBCHEM-ZINC00562179

 MMsINC code: MMs02703889
Type: Neutral
Formula: C7H8O2
SMILES:   o1c(C)c(cc1C)C=O
InChI:   InChI=1/C7H8O2/c1-5-3-7(4-8)6(2)9-5/h3-4H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.0319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 124.139 g/mol  logS: -1.61642  SlogP: 1.70894  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0397212  Sterimol/B1: 2.51212  Sterimol/B2: 2.51305  Sterimol/B3: 3.49156
  Sterimol/B4: 5.00321  Sterimol/L: 9.16144 
 
 Surface and Volume Properties
  Accessible surface: 309.038  Positive charged surface: 176.246  Negative charged surface: 132.792  Volume: 126.5
  Hydrophobic surface: 236.648  Hydrophilic surface: 72.39
 
 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.