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ACROSORGANICS-ZINC00098166

 MMsINC code: MMs00003964
Type: Neutral
Formula: C9H10O2
SMILES:   OC(=O)c1cc(C)c(cc1)C
InChI:   InChI=1/C9H10O2/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3,(H,10,11)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.8899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.177 g/mol  logS: -2.30212  SlogP: 2.00164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026594  Sterimol/B1: 2.10152  Sterimol/B2: 2.51218  Sterimol/B3: 3.10284
  Sterimol/B4: 5.16809  Sterimol/L: 10.803 
 
 Surface and Volume Properties
  Accessible surface: 343.078  Positive charged surface: 195.685  Negative charged surface: 147.394  Volume: 151.75
  Hydrophobic surface: 245.921  Hydrophilic surface: 97.157
 
 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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Ions/Tautomers related molecules


MMs00003965
ACROSORGANICS-ZINC00098166