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AURORAFEINCHEMIE-ZINC04084948

 MMsINC code: MMs00467944
Type: Neutral
Formula: C21H21N3O6
SMILES:   O=C1N(C(Cc2ccccc2)C(=O)NC(C(O)=O)CO)C(=O)N(c2c1cccc2)C
InChI:   InChI=1/C21H21N3O6/c1-23-16-10-6-5-9-14(16)19(27)24(21(23)30)17(11-13-7-3-2-4-8-13)18(26)22-15(12-25)20(28)29/h2-10,15,17,25H,11-12H2,1H3,(H,22,26)(H,28,29)/t15-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.5261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.414 g/mol  logS: -3.52116  SlogP: 0.87157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170466  Sterimol/B1: 2.36348  Sterimol/B2: 5.26529  Sterimol/B3: 6.39622
  Sterimol/B4: 7.24206  Sterimol/L: 15.1982 
 
 Surface and Volume Properties
  Accessible surface: 636.807  Positive charged surface: 403.177  Negative charged surface: 233.63  Volume: 370.5
  Hydrophobic surface: 453.208  Hydrophilic surface: 183.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00467945
AURORAFEINCHEMIE-ZINC04084948