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NCID-ZINC04706261

 MMsINC code: MMs02394887
Type: Neutral
Formula: C22H22N2O6
SMILES:   O(NC(=O)C1CCCCC1C(=O)NOC(=O)c1ccccc1)C(=O)c1ccccc1
InChI:   InChI=1/C22H22N2O6/c25-19(23-29-21(27)15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(26)24-30-22(28)16-11-5-2-6-12-16/h1-6,9-12,17-18H,7-8,13-14H2,(H,23,25)(H,24,26)/t17-,18-/m1/s1

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Potential Energy
Epot(MMFF94)=155.42 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.426 g/mol  logS: -5.60744  SlogP: 2.5692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357252  Sterimol/B1: 2.35156  Sterimol/B2: 2.65748  Sterimol/B3: 3.83832
  Sterimol/B4: 10.8615  Sterimol/L: 19.745 
 
 Surface and Volume Properties
  Accessible surface: 706.625  Positive charged surface: 400.651  Negative charged surface: 305.974  Volume: 377
  Hydrophobic surface: 560.696  Hydrophilic surface: 145.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.