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PUBCHEM-ZINC02386894

 MMsINC code: MMs02886580
Type: Neutral
Formula: C12H16O3
SMILES:   O(Cc1ccc(cc1)C(O)=O)C(C)(C)C
InChI:   InChI=1/C12H16O3/c1-12(2,3)15-8-9-4-6-10(7-5-9)11(13)14/h4-7H,8H2,1-3H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.2354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.257 g/mol  logS: -2.45211  SlogP: 2.9663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0778025  Sterimol/B1: 2.54328  Sterimol/B2: 2.55108  Sterimol/B3: 4.17173
  Sterimol/B4: 4.8823  Sterimol/L: 13.9777 
 
 Surface and Volume Properties
  Accessible surface: 445.505  Positive charged surface: 270.768  Negative charged surface: 174.738  Volume: 212
  Hydrophobic surface: 282.067  Hydrophilic surface: 163.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02886581
PUBCHEM-ZINC02386894