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ALFAAESAR-ZINC00403479

 MMsINC code: MMs00021001
Type: Neutral
Formula: C11H12O4
SMILES:   O(C(=O)C)c1ccc(OC(=O)C)cc1C
InChI:   InChI=1/C11H12O4/c1-7-6-10(14-8(2)12)4-5-11(7)15-9(3)13/h4-6H,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.0591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.213 g/mol  logS: -2.25239  SlogP: 1.84562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352712  Sterimol/B1: 2.30213  Sterimol/B2: 2.93168  Sterimol/B3: 3.30612
  Sterimol/B4: 6.09959  Sterimol/L: 13.9861 
 
 Surface and Volume Properties
  Accessible surface: 428.934  Positive charged surface: 249.221  Negative charged surface: 179.713  Volume: 198.75
  Hydrophobic surface: 349.391  Hydrophilic surface: 79.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.