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ENAMINE-ZINC02655487

MMsINC code: MMs01278548

Type: Neutral
Formula: C22H18N2O6
SMILES:   O(c1ccc(cc1)C(=O)NCC(OCc1cc([N+](=O)[O-])ccc1)=O)c1ccccc1
InChI:   InChI=1/C22H18N2O6/c25-21(29-15-16-5-4-6-18(13-16)24(27)28)14-23-22(26)17-9-11-20(12-10-17)30-19-7-2-1-3-8-19/h1-13H,14-15H2,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=112.935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.394 g/mol  logS: -6.28002  SlogP: 4.1267  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0316534  Sterimol/B1: 2.93363  Sterimol/B2: 3.53338  Sterimol/B3: 4.02853
  Sterimol/B4: 6.06299  Sterimol/L: 22.917 
 
 Surface and Volume Properties
  Accessible surface: 701.735  Positive charged surface: 358.989  Negative charged surface: 342.746  Volume: 367.625
  Hydrophobic surface: 525.032  Hydrophilic surface: 176.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.