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IBS-ZINC04028862

 MMsINC code: MMs01875666
Type: Neutral
Formula: C11H14O3
SMILES:   O(C)c1ccc(cc1C(O)=O)C(C)C
InChI:   InChI=1/C11H14O3/c1-7(2)8-4-5-10(14-3)9(6-8)11(12)13/h4-7H,1-3H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.2935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.23 g/mol  logS: -2.90902  SlogP: 2.5168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102872  Sterimol/B1: 2.37468  Sterimol/B2: 3.48881  Sterimol/B3: 4.87455
  Sterimol/B4: 5.84562  Sterimol/L: 11.8018 
 
 Surface and Volume Properties
  Accessible surface: 411.523  Positive charged surface: 288.98  Negative charged surface: 122.544  Volume: 194.75
  Hydrophobic surface: 276.026  Hydrophilic surface: 135.497
 
 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


MMs01875667
IBS-ZINC04028862