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CHEMBLOCK-ZINC01426287

 MMsINC code: MMs00521134
Type: Neutral
Formula: C19H18N2O5
SMILES:   O1c2cc(CCC)c(NC(=O)\C=C\c3ccc([N+](=O)[O-])cc3)cc2OC1
InChI:   InChI=1/C19H18N2O5/c1-2-3-14-10-17-18(26-12-25-17)11-16(14)20-19(22)9-6-13-4-7-15(8-5-13)21(23)24/h4-11H,2-3,12H2,1H3,(H,20,22)/b9-6+

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Potential Energy
Epot(MMFF94)=98.8923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.362 g/mol  logS: -5.79693  SlogP: 3.92787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0178524  Sterimol/B1: 2.09662  Sterimol/B2: 2.81327  Sterimol/B3: 3.14595
  Sterimol/B4: 9.48495  Sterimol/L: 18.6809 
 
 Surface and Volume Properties
  Accessible surface: 617.94  Positive charged surface: 335.421  Negative charged surface: 282.519  Volume: 324.375
  Hydrophobic surface: 423.389  Hydrophilic surface: 194.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.