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AURORAFEINCHEMIE-ZINC06732169

 MMsINC code: MMs00480191
Type: Ionized
Formula: C10H7O5-
SMILES:   Oc1cc(ccc1)C(=O)\C=C(\O)/C(=O)[O-]
InChI:   InChI=1/C10H8O5/c11-7-3-1-2-6(4-7)8(12)5-9(13)10(14)15/h1-5,11,13H,(H,14,15)/p-1/b9-5+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.7373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.161 g/mol  logS: -1.76403  SlogP: -0.2333  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.154545  Sterimol/B1: 2.5506  Sterimol/B2: 2.86526  Sterimol/B3: 4.36822
  Sterimol/B4: 6.00646  Sterimol/L: 11.4535 
 
 Surface and Volume Properties
  Accessible surface: 374.306  Positive charged surface: 170.818  Negative charged surface: 203.488  Volume: 177.25
  Hydrophobic surface: 174.971  Hydrophilic surface: 199.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs00480187
AURORAFEINCHEMIE-ZINC06732169