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ALFAAESAR-ZINC00123148

 MMsINC code: MMs00019701
Type: Ionized
Formula: C10H11O3-
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)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.195 g/mol  logS: -2.32594  SlogP: 0.43214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425893  Sterimol/B1: 2.94796  Sterimol/B2: 2.95966  Sterimol/B3: 3.42008
  Sterimol/B4: 5.27944  Sterimol/L: 12.2785 
 
 Surface and Volume Properties
  Accessible surface: 392.07  Positive charged surface: 218.803  Negative charged surface: 173.267  Volume: 177.125
  Hydrophobic surface: 295.529  Hydrophilic surface: 96.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00019700
ALFAAESAR-ZINC00123148