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ASINEX-ZINC02746363

 MMsINC code: MMs00277394
Type: Neutral
Formula: C22H22N2O6
SMILES:   O(C)c1ccccc1NC(=O)C(OC(=O)C(N1c2c(cccc2)C(=O)C1=O)C)CC
InChI:   InChI=1/C22H22N2O6/c1-4-17(20(26)23-15-10-6-8-12-18(15)29-3)30-22(28)13(2)24-16-11-7-5-9-14(16)19(25)21(24)27/h5-13,17H,4H2,1-3H3,(H,23,26)/t13-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.426 g/mol  logS: -5.2459  SlogP: 2.5735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0883062  Sterimol/B1: 2.56792  Sterimol/B2: 4.12876  Sterimol/B3: 5.86166
  Sterimol/B4: 6.84843  Sterimol/L: 19.4372 
 
 Surface and Volume Properties
  Accessible surface: 681.022  Positive charged surface: 417.742  Negative charged surface: 263.28  Volume: 379.25
  Hydrophobic surface: 514.471  Hydrophilic surface: 166.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.