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ENAMINE-ZINC00443416

 MMsINC code: MMs01230635
Type: Ionized
Formula: C11H7O5-
SMILES:   O1c2cc(OCC(=O)[O-])ccc2C=CC1=O
InChI:   InChI=1/C11H8O5/c12-10(13)6-15-8-3-1-7-2-4-11(14)16-9(7)5-8/h1-5H,6H2,(H,12,13)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.6534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.172 g/mol  logS: -3.07767  SlogP: -0.2525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189027  Sterimol/B1: 2.54603  Sterimol/B2: 2.94731  Sterimol/B3: 2.96126
  Sterimol/B4: 5.58807  Sterimol/L: 13.4744 
 
 Surface and Volume Properties
  Accessible surface: 400.848  Positive charged surface: 190.223  Negative charged surface: 210.625  Volume: 185.375
  Hydrophobic surface: 228.397  Hydrophilic surface: 172.451
 
 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:


MMs01230634
ENAMINE-ZINC00443416