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IBS-ZINC01210804

 MMsINC code: MMs01762580
Type: Neutral
Formula: C23H20N2O5
SMILES:   Oc1ccc(cc1)CC(NC(=O)c1ccccc1NC(=O)c1ccccc1)C(O)=O
InChI:   InChI=1/C23H20N2O5/c26-17-12-10-15(11-13-17)14-20(23(29)30)25-22(28)18-8-4-5-9-19(18)24-21(27)16-6-2-1-3-7-16/h1-13,20,26H,14H2,(H,24,27)(H,25,28)(H,29,30)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.422 g/mol  logS: -4.96426  SlogP: 3.07017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196828  Sterimol/B1: 2.50024  Sterimol/B2: 4.71179  Sterimol/B3: 6.54829
  Sterimol/B4: 9.32544  Sterimol/L: 16.5039 
 
 Surface and Volume Properties
  Accessible surface: 672.385  Positive charged surface: 372.437  Negative charged surface: 299.948  Volume: 374.75
  Hydrophobic surface: 486.472  Hydrophilic surface: 185.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs01762581
IBS-ZINC01210804