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ALFAAESAR-ZINC00123148

 MMsINC code: MMs00019700
Type: Neutral
Formula: C10H12O3
SMILES:   O(CC(O)=O)c1ccc(cc1C)C
InChI:   InChI=1/C10H12O3/c1-7-3-4-9(8(2)5-7)13-6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.5841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.203 g/mol  logS: -2.06549  SlogP: 1.76684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0230648  Sterimol/B1: 2.51224  Sterimol/B2: 2.51299  Sterimol/B3: 3.20495
  Sterimol/B4: 5.48774  Sterimol/L: 13.0832 
 
 Surface and Volume Properties
  Accessible surface: 394.77  Positive charged surface: 242.054  Negative charged surface: 152.715  Volume: 180.375
  Hydrophobic surface: 288.391  Hydrophilic surface: 106.379
 
 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


MMs00019701
ALFAAESAR-ZINC00123148