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IBS-ZINC00523145

 MMsINC code: MMs01745659
Type: Neutral
Formula: C11H14O3
SMILES:   O(C(CC)C)c1cc(ccc1)C(O)=O
InChI:   InChI=1/C11H14O3/c1-3-8(2)14-10-6-4-5-9(7-10)11(12)13/h4-8H,3H2,1-2H3,(H,12,13)/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.4161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.23 g/mol  logS: -2.26085  SlogP: 2.5621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0966706  Sterimol/B1: 2.16968  Sterimol/B2: 2.46148  Sterimol/B3: 4.54667
  Sterimol/B4: 5.77192  Sterimol/L: 12.8343 
 
 Surface and Volume Properties
  Accessible surface: 417.92  Positive charged surface: 262.906  Negative charged surface: 155.014  Volume: 195.25
  Hydrophobic surface: 275.837  Hydrophilic surface: 142.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01745660
IBS-ZINC00523145