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CHEMBLOCK-ZINC04698296

 MMsINC code: MMs00570769
Type: Neutral
Formula: C22H24N2O6
SMILES:   O(C1CCCC1)c1ccc(cc1)C(NC(=O)Cc1ccc([N+](=O)[O-])cc1)CC(O)=O
InChI:   InChI=1/C22H24N2O6/c25-21(13-15-5-9-17(10-6-15)24(28)29)23-20(14-22(26)27)16-7-11-19(12-8-16)30-18-3-1-2-4-18/h5-12,18,20H,1-4,13-14H2,(H,23,25)(H,26,27)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.8929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.442 g/mol  logS: -5.03467  SlogP: 3.88637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0631995  Sterimol/B1: 3.3216  Sterimol/B2: 4.54453  Sterimol/B3: 6.48039
  Sterimol/B4: 8.18724  Sterimol/L: 18.5465 
 
 Surface and Volume Properties
  Accessible surface: 704.24  Positive charged surface: 417.822  Negative charged surface: 286.418  Volume: 380.375
  Hydrophobic surface: 504.169  Hydrophilic surface: 200.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00570770
CHEMBLOCK-ZINC04698296