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CHEMBRIDGE-ZINC02865331

 MMsINC code: MMs00729234
Type: Neutral
Formula: C22H22N2O6
SMILES:   O=C1N(CC(C1)C(=O)Nc1cc(ccc1C(OC)=O)C(OC)=O)c1ccc(cc1)C
InChI:   InChI=1/C22H22N2O6/c1-13-4-7-16(8-5-13)24-12-15(11-19(24)25)20(26)23-18-10-14(21(27)29-2)6-9-17(18)22(28)30-3/h4-10,15H,11-12H2,1-3H3,(H,23,26)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.426 g/mol  logS: -4.50203  SlogP: 2.55982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540928  Sterimol/B1: 3.44038  Sterimol/B2: 4.57418  Sterimol/B3: 6.66131
  Sterimol/B4: 6.93008  Sterimol/L: 18.4713 
 
 Surface and Volume Properties
  Accessible surface: 700.74  Positive charged surface: 481.73  Negative charged surface: 219.01  Volume: 379.125
  Hydrophobic surface: 574.93  Hydrophilic surface: 125.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.