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PUBCHEM-ZINC06030357

 MMsINC code: MMs03502856
Type: Neutral
Formula: C16H18O3
SMILES:   OC(C)(C)c1cc2c(cc(cc2)C(C(O)=O)C)cc1
InChI:   InChI=1/C16H18O3/c1-10(15(17)18)11-4-5-13-9-14(16(2,3)19)7-6-12(13)8-11/h4-10,19H,1-3H3,(H,17,18)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.5379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.317 g/mol  logS: -3.92084  SlogP: 3.5668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0724363  Sterimol/B1: 2.39302  Sterimol/B2: 3.91604  Sterimol/B3: 4.45907
  Sterimol/B4: 5.08695  Sterimol/L: 15.0161 
 
 Surface and Volume Properties
  Accessible surface: 491.814  Positive charged surface: 296.902  Negative charged surface: 184.342  Volume: 257.375
  Hydrophobic surface: 313.701  Hydrophilic surface: 178.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03502857
PUBCHEM-ZINC06030357