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PUBCHEM-ZINC05765143

 MMsINC code: MMs03378683
Type: Neutral
Formula: C12H16O2
SMILES:   OC(=O)c1cc(cc(c1)C)C(C)(C)C
InChI:   InChI=1/C12H16O2/c1-8-5-9(11(13)14)7-10(6-8)12(2,3)4/h5-7H,1-4H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.2109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.258 g/mol  logS: -3.84778  SlogP: 2.99072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122933  Sterimol/B1: 2.17174  Sterimol/B2: 3.62288  Sterimol/B3: 3.62573
  Sterimol/B4: 7.81907  Sterimol/L: 10.9067 
 
 Surface and Volume Properties
  Accessible surface: 411.255  Positive charged surface: 258.48  Negative charged surface: 152.776  Volume: 204.25
  Hydrophobic surface: 264.247  Hydrophilic surface: 147.008
 
 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


MMs03378684
PUBCHEM-ZINC05765143