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IFLAB-ZINC00150004

 MMsINC code: MMs01976084
Type: Neutral
Formula: C12H11NO4
SMILES:   O=C1N(C(C)C)C(=O)c2c1cc(cc2)C(O)=O
InChI:   InChI=1/C12H11NO4/c1-6(2)13-10(14)8-4-3-7(12(16)17)5-9(8)11(13)15/h3-6H,1-2H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.8855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.223 g/mol  logS: -2.55855  SlogP: 1.3892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062082  Sterimol/B1: 2.37451  Sterimol/B2: 4.1847  Sterimol/B3: 4.24724
  Sterimol/B4: 4.87472  Sterimol/L: 13.8861 
 
 Surface and Volume Properties
  Accessible surface: 426.691  Positive charged surface: 242.811  Negative charged surface: 183.879  Volume: 209
  Hydrophobic surface: 220.796  Hydrophilic surface: 205.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules


MMs01976085
IFLAB-ZINC00150004