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ALFAAESAR-ZINC01555724

 MMsINC code: MMs00021285
Type: Ionized
Formula: C9H9O5-
SMILES:   O(C)c1cc(OC)cc(O)c1C(=O)[O-]
InChI:   InChI=1/C9H10O5/c1-13-5-3-6(10)8(9(11)12)7(4-5)14-2/h3-4,10H,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)=27.4764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.166 g/mol  logS: -1.35354  SlogP: -0.2271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245118  Sterimol/B1: 2.38967  Sterimol/B2: 2.39002  Sterimol/B3: 3.46846
  Sterimol/B4: 5.87476  Sterimol/L: 11.1055 
 
 Surface and Volume Properties
  Accessible surface: 372.323  Positive charged surface: 251.786  Negative charged surface: 120.537  Volume: 172.125
  Hydrophobic surface: 250.804  Hydrophilic surface: 121.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00021284
ALFAAESAR-ZINC01555724