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ALFAAESAR-ZINC05226523

 MMsINC code: MMs00025571
Type: Neutral
Formula: C9H10O3
SMILES:   Oc1ccccc1C(C(O)=O)C
InChI:   InChI=1/C9H10O3/c1-6(9(11)12)7-4-2-3-5-8(7)10/h2-6,10H,1H3,(H,11,12)/t6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.6832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.176 g/mol  logS: -1.25557  SlogP: 1.5803  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215208  Sterimol/B1: 2.36407  Sterimol/B2: 3.78476  Sterimol/B3: 4.43636
  Sterimol/B4: 5.09005  Sterimol/L: 10.5301 
 
 Surface and Volume Properties
  Accessible surface: 348.97  Positive charged surface: 208.099  Negative charged surface: 140.871  Volume: 158.75
  Hydrophobic surface: 200.959  Hydrophilic surface: 148.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00025572
ALFAAESAR-ZINC05226523