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AURORAFEINCHEMIE-ZINC02379980

 MMsINC code: MMs00452788
Type: Ionized
Formula: C10H9O4-
SMILES:   O(C)c1ccc(cc1)CC(=O)C(=O)[O-]
InChI:   InChI=1/C10H10O4/c1-14-8-4-2-7(3-5-8)6-9(11)10(12)13/h2-5H,6H2,1H3,(H,12,13)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.0027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.178 g/mol  logS: -2.05793  SlogP: -0.44333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580388  Sterimol/B1: 2.96946  Sterimol/B2: 3.0685  Sterimol/B3: 3.27702
  Sterimol/B4: 4.45747  Sterimol/L: 13.794 
 
 Surface and Volume Properties
  Accessible surface: 394.531  Positive charged surface: 227.823  Negative charged surface: 166.708  Volume: 177.875
  Hydrophobic surface: 254.177  Hydrophilic surface: 140.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00452787
AURORAFEINCHEMIE-ZINC02379980