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CHEMBLOCK-ZINC01152197

 MMsINC code: MMs00517020
Type: Neutral
Formula: C22H24N2O6
SMILES:   O(C)c1cc(cc(OC)c1O)C1NC(=O)NC(C)=C1C(OCc1ccc(cc1)C)=O
InChI:   InChI=1/C22H24N2O6/c1-12-5-7-14(8-6-12)11-30-21(26)18-13(2)23-22(27)24-19(18)15-9-16(28-3)20(25)17(10-15)29-4/h5-10,19,25H,11H2,1-4H3,(H2,23,24,27)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.442 g/mol  logS: -4.49819  SlogP: 3.45102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.34925  Sterimol/B1: 5.14539  Sterimol/B2: 5.63704  Sterimol/B3: 5.95507
  Sterimol/B4: 6.49447  Sterimol/L: 15.6485 
 
 Surface and Volume Properties
  Accessible surface: 660.488  Positive charged surface: 441.667  Negative charged surface: 218.821  Volume: 384.75
  Hydrophobic surface: 476.863  Hydrophilic surface: 183.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.