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IBS-ZINC04863047

 MMsINC code: MMs01902626
Type: Neutral
Formula: C22H24N2O5
SMILES:   O(C)c1ccc(cc1)\C=C(/NC(=O)c1ccccc1)\C(=O)NC(C(C)C)C(O)=O
InChI:   InChI=1/C22H24N2O5/c1-14(2)19(22(27)28)24-21(26)18(13-15-9-11-17(29-3)12-10-15)23-20(25)16-7-5-4-6-8-16/h4-14,19H,1-3H3,(H,23,25)(H,24,26)(H,27,28)/b18-13+/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.443 g/mol  logS: -4.81982  SlogP: 2.6915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0833927  Sterimol/B1: 2.90177  Sterimol/B2: 3.78102  Sterimol/B3: 4.11936
  Sterimol/B4: 8.41769  Sterimol/L: 18.3365 
 
 Surface and Volume Properties
  Accessible surface: 648.325  Positive charged surface: 403.726  Negative charged surface: 244.599  Volume: 377.875
  Hydrophobic surface: 493.964  Hydrophilic surface: 154.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01902627
IBS-ZINC04863047