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PUBCHEM-ZINC00266809

MMsINC code: MMs02648147

Type: Neutral
Formula: C16H16N2O4
SMILES:   O(C)c1ccccc1Nc1ccc(cc1NC(=O)C)C(O)=O
InChI:   InChI=1/C16H16N2O4/c1-10(19)17-14-9-11(16(20)21)7-8-12(14)18-13-5-3-4-6-15(13)22-2/h3-9,18H,1-2H3,(H,17,19)(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=118.365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.314 g/mol  logS: -3.23443  SlogP: 3.0954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.077307  Sterimol/B1: 2.08898  Sterimol/B2: 2.80485  Sterimol/B3: 4.24073
  Sterimol/B4: 9.43629  Sterimol/L: 13.612 
 
 Surface and Volume Properties
  Accessible surface: 539.699  Positive charged surface: 348.725  Negative charged surface: 190.975  Volume: 279.875
  Hydrophobic surface: 383.96  Hydrophilic surface: 155.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02648148
PUBCHEM-ZINC00266809