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ASINEX-ZINC03073186

 MMsINC code: MMs00285433
Type: Neutral
Formula: C11H14O3
SMILES:   O(C)c1cc(ccc1C)CCC(O)=O
InChI:   InChI=1/C11H14O3/c1-8-3-4-9(5-6-11(12)13)7-10(8)14-2/h3-4,7H,5-6H2,1-2H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.5843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.23 g/mol  logS: -1.50852  SlogP: 2.02079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660226  Sterimol/B1: 2.57661  Sterimol/B2: 3.27303  Sterimol/B3: 3.32776
  Sterimol/B4: 6.1299  Sterimol/L: 12.9975 
 
 Surface and Volume Properties
  Accessible surface: 418.675  Positive charged surface: 286.306  Negative charged surface: 132.37  Volume: 195.75
  Hydrophobic surface: 316.667  Hydrophilic surface: 102.008
 
 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


MMs00285434
ASINEX-ZINC03073186