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APOLLO-ZINC01681621

 MMsINC code: MMs00049768
Type: Ionized
Formula: C10H9O4-
SMILES:   O(CC(=O)[O-])c1cc(ccc1)C(=O)C
InChI:   InChI=1/C10H10O4/c1-7(11)8-3-2-4-9(5-8)14-6-10(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)=52.6612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.178 g/mol  logS: -2.00382  SlogP: 0.0179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0275767  Sterimol/B1: 2.95293  Sterimol/B2: 2.95432  Sterimol/B3: 3.57573
  Sterimol/B4: 5.04235  Sterimol/L: 13.0382 
 
 Surface and Volume Properties
  Accessible surface: 392.661  Positive charged surface: 198.409  Negative charged surface: 194.252  Volume: 176.75
  Hydrophobic surface: 244.857  Hydrophilic surface: 147.804
 
 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:


MMs00049767
APOLLO-ZINC01681621