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ALFAAESAR-ZINC00403290

 MMsINC code: MMs00020984
Type: Neutral
Formula: C10H10O4
SMILES:   O(C(=O)C)c1cccc(C(O)=O)c1C
InChI:   InChI=1/C10H10O4/c1-6-8(10(12)13)4-3-5-9(6)14-7(2)11/h3-5H,1-2H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.3136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.186 g/mol  logS: -1.86827  SlogP: 1.61852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475078  Sterimol/B1: 2.11831  Sterimol/B2: 2.13881  Sterimol/B3: 3.62496
  Sterimol/B4: 6.67793  Sterimol/L: 12.1547 
 
 Surface and Volume Properties
  Accessible surface: 382.168  Positive charged surface: 220.472  Negative charged surface: 161.697  Volume: 177.25
  Hydrophobic surface: 262.699  Hydrophilic surface: 119.469
 
 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


MMs00020985
ALFAAESAR-ZINC00403290