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CHEMBLOCK-ZINC04593216

 MMsINC code: MMs00559751
Type: Neutral
Formula: C19H20N2O6
SMILES:   O(CCC)c1ccc(cc1)C(NC(=O)c1ccccc1[N+](=O)[O-])CC(O)=O
InChI:   InChI=1/C19H20N2O6/c1-2-11-27-14-9-7-13(8-10-14)16(12-18(22)23)20-19(24)15-5-3-4-6-17(15)21(25)26/h3-10,16H,2,11-12H2,1H3,(H,20,24)(H,22,23)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.8051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.377 g/mol  logS: -4.54626  SlogP: 3.4249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101058  Sterimol/B1: 2.70924  Sterimol/B2: 3.67876  Sterimol/B3: 5.54826
  Sterimol/B4: 9.33343  Sterimol/L: 17.0983 
 
 Surface and Volume Properties
  Accessible surface: 637.568  Positive charged surface: 358.456  Negative charged surface: 279.112  Volume: 338.875
  Hydrophobic surface: 432.608  Hydrophilic surface: 204.96
 
 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


MMs00559752
CHEMBLOCK-ZINC04593216