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ANALYTICONDISCOVERY-ZINC04235795

 MMsINC code: MMs00031555
Type: Neutral
Formula: C22H22N2O6
SMILES:   O1C2C(OCC2OC(=O)Nc2ccc(cc2)C(=O)C)C(NC(=O)c2ccccc2)C1
InChI:   InChI=1/C22H22N2O6/c1-13(25)14-7-9-16(10-8-14)23-22(27)30-18-12-29-19-17(11-28-20(18)19)24-21(26)15-5-3-2-4-6-15/h2-10,17-20H,11-12H2,1H3,(H,23,27)(H,24,26)/t17-,18+,19+,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.426 g/mol  logS: -4.49949  SlogP: 2.4025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187901  Sterimol/B1: 3.04282  Sterimol/B2: 3.33338  Sterimol/B3: 3.50068
  Sterimol/B4: 4.84315  Sterimol/L: 24.3354 
 
 Surface and Volume Properties
  Accessible surface: 706.038  Positive charged surface: 441.374  Negative charged surface: 264.664  Volume: 375.5
  Hydrophobic surface: 545.911  Hydrophilic surface: 160.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.