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CHEMDIV-ZINC06751283

 MMsINC code: MMs01014222
Type: Neutral
Formula: C22H22N2O6
SMILES:   O1CC(=O)N(c2cc(ccc12)C)CCCC(=O)Nc1cc2OCOc2cc1C(=O)C
InChI:   InChI=1/C22H22N2O6/c1-13-5-6-18-17(8-13)24(22(27)11-28-18)7-3-4-21(26)23-16-10-20-19(29-12-30-20)9-15(16)14(2)25/h5-6,8-10H,3-4,7,11-12H2,1-2H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.14 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.426 g/mol  logS: -4.50161  SlogP: 3.07062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0968633  Sterimol/B1: 2.38982  Sterimol/B2: 2.90139  Sterimol/B3: 5.67753
  Sterimol/B4: 8.48929  Sterimol/L: 16.7746 
 
 Surface and Volume Properties
  Accessible surface: 677.426  Positive charged surface: 447.036  Negative charged surface: 230.389  Volume: 372.625
  Hydrophobic surface: 512.098  Hydrophilic surface: 165.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.