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CHEMBLOCK-ZINC00706447

 MMsINC code: MMs00506685
Type: Neutral
Formula: C22H24N2O5
SMILES:   O(CC)c1cc(ccc1O)C1NC(=O)NC(C)=C1C(OCc1ccc(cc1)C)=O
InChI:   InChI=1/C22H24N2O5/c1-4-28-18-11-16(9-10-17(18)25)20-19(14(3)23-22(27)24-20)21(26)29-12-15-7-5-13(2)6-8-15/h5-11,20,25H,4,12H2,1-3H3,(H2,23,24,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.443 g/mol  logS: -4.77502  SlogP: 3.83252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129859  Sterimol/B1: 2.31841  Sterimol/B2: 2.8703  Sterimol/B3: 5.42492
  Sterimol/B4: 9.29644  Sterimol/L: 16.2796 
 
 Surface and Volume Properties
  Accessible surface: 654.241  Positive charged surface: 431.095  Negative charged surface: 223.146  Volume: 374.375
  Hydrophobic surface: 456.949  Hydrophilic surface: 197.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.