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ASINEX-ZINC00042485

 MMsINC code: MMs00063029
Type: Neutral
Formula: C11H14O2
SMILES:   OC(=O)c1c(C)c(cc(C)c1C)C
InChI:   InChI=1/C11H14O2/c1-6-5-7(2)9(4)10(8(6)3)11(12)13/h5H,1-4H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.0548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.231 g/mol  logS: -3.24996  SlogP: 2.61848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0760204  Sterimol/B1: 2.49398  Sterimol/B2: 2.68275  Sterimol/B3: 3.05533
  Sterimol/B4: 7.31163  Sterimol/L: 9.51497 
 
 Surface and Volume Properties
  Accessible surface: 384.31  Positive charged surface: 222.71  Negative charged surface: 161.601  Volume: 185.375
  Hydrophobic surface: 305.362  Hydrophilic surface: 78.948
 
 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


MMs00063030
ASINEX-ZINC00042485