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IBS-ZINC01210802

 MMsINC code: MMs01762578
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.097 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: 0.232291  Sterimol/B1: 2.50184  Sterimol/B2: 4.88736  Sterimol/B3: 6.34356
  Sterimol/B4: 9.1938  Sterimol/L: 15.5213 
 
 Surface and Volume Properties
  Accessible surface: 673.04  Positive charged surface: 372.837  Negative charged surface: 300.203  Volume: 375.625
  Hydrophobic surface: 486.078  Hydrophilic surface: 186.962
 
 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


MMs01762579
IBS-ZINC01210802