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IBS-ZINC03985188

MMsINC code: MMs01873382

Type: Neutral
Formula: C17H14N2O4
SMILES:   O=C1N(C(Cc2ccccc2)C(O)=O)C(=O)Nc2c1cccc2
InChI:   InChI=1/C17H14N2O4/c20-15-12-8-4-5-9-13(12)18-17(23)19(15)14(16(21)22)10-11-6-2-1-3-7-11/h1-9,14H,10H2,(H,18,23)(H,21,22)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=42.5721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.309 g/mol  logS: -3.65712  SlogP: 2.37017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197902  Sterimol/B1: 2.56264  Sterimol/B2: 3.15797  Sterimol/B3: 4.35533
  Sterimol/B4: 9.17854  Sterimol/L: 12.5503 
 
 Surface and Volume Properties
  Accessible surface: 504.118  Positive charged surface: 271.039  Negative charged surface: 233.08  Volume: 278.75
  Hydrophobic surface: 355.153  Hydrophilic surface: 148.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01873383
IBS-ZINC03985188