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CHEMBLOCK-ZINC04632195

 MMsINC code: MMs00567280
Type: Neutral
Formula: C10H8N2O4
SMILES:   O=C1N(C)C(=O)Nc2c1ccc(c2)C(O)=O
InChI:   InChI=1/C10H8N2O4/c1-12-8(13)6-3-2-5(9(14)15)4-7(6)11-10(12)16/h2-4H,1H3,(H,11,16)(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.184 g/mol  logS: -1.80131  SlogP: 1.0023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00737809  Sterimol/B1: 2.09903  Sterimol/B2: 2.51301  Sterimol/B3: 3.8381
  Sterimol/B4: 4.23168  Sterimol/L: 13.0834 
 
 Surface and Volume Properties
  Accessible surface: 392.225  Positive charged surface: 240.799  Negative charged surface: 151.426  Volume: 184.5
  Hydrophobic surface: 187.997  Hydrophilic surface: 204.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00567281
CHEMBLOCK-ZINC04632195