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CHEMBLOCK-ZINC04653254

 MMsINC code: MMs00567604
Type: Neutral
Formula: C22H26N2O5
SMILES:   O(CC)c1ccc(cc1)C(NC(=O)c1ccc(NC(=O)C)cc1)CC(OCC)=O
InChI:   InChI=1/C22H26N2O5/c1-4-28-19-12-8-16(9-13-19)20(14-21(26)29-5-2)24-22(27)17-6-10-18(11-7-17)23-15(3)25/h6-13,20H,4-5,14H2,1-3H3,(H,23,25)(H,24,27)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.8101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.459 g/mol  logS: -4.50325  SlogP: 3.5635  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0464851  Sterimol/B1: 2.24448  Sterimol/B2: 3.40164  Sterimol/B3: 4.25565
  Sterimol/B4: 12.842  Sterimol/L: 19.3175 
 
 Surface and Volume Properties
  Accessible surface: 736.169  Positive charged surface: 474.15  Negative charged surface: 262.02  Volume: 386.5
  Hydrophobic surface: 575.494  Hydrophilic surface: 160.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.