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CHEMBLOCK-ZINC04698295

 MMsINC code: MMs00570767
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.084 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: 0.0698981  Sterimol/B1: 3.13017  Sterimol/B2: 4.5959  Sterimol/B3: 5.38906
  Sterimol/B4: 9.97444  Sterimol/L: 17.6784 
 
 Surface and Volume Properties
  Accessible surface: 701.054  Positive charged surface: 415.82  Negative charged surface: 285.234  Volume: 380.375
  Hydrophobic surface: 499.407  Hydrophilic surface: 201.647
 
 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


MMs00570768
CHEMBLOCK-ZINC04698295