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AURORAFEINCHEMIE-ZINC06740864

 MMsINC code: MMs00480655
Type: Tautomer
Formula: C11H10O5
SMILES:   O(C)c1cc(ccc1)C(=O)CC(=O)C(O)=O
InChI:   InChI=1/C11H10O5/c1-16-8-4-2-3-7(5-8)9(12)6-10(13)11(14)15/h2-5H,6H2,1H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.196 g/mol  logS: -1.94928  SlogP: 0.9217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00932503  Sterimol/B1: 2.3742  Sterimol/B2: 2.37662  Sterimol/B3: 2.99984
  Sterimol/B4: 4.97445  Sterimol/L: 15.4351 
 
 Surface and Volume Properties
  Accessible surface: 423.558  Positive charged surface: 256.628  Negative charged surface: 166.931  Volume: 197.5
  Hydrophobic surface: 246.776  Hydrophilic surface: 176.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  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:


MMs00480654
AURORAFEINCHEMIE-ZINC06740864