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MDPI-ZINC04235276

 MMsINC code: MMs02184239
Type: Neutral
Formula: C22H18Cl2N2O3
SMILES:   ClC(C(Cl)c1ccccc1)c1cc2c(NC(C2O)c2ccccc2)cc1[N+](=O)[O-]
InChI:   InChI=1/C22H18Cl2N2O3/c23-19(13-7-3-1-4-8-13)20(24)16-11-15-17(12-18(16)26(28)29)25-21(22(15)27)14-9-5-2-6-10-14/h1-12,19-22,25,27H/t19-,20+,21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.303 g/mol  logS: -6.93135  SlogP: 6.437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571287  Sterimol/B1: 2.75346  Sterimol/B2: 4.06424  Sterimol/B3: 5.33962
  Sterimol/B4: 5.9123  Sterimol/L: 19.0268 
 
 Surface and Volume Properties
  Accessible surface: 634.52  Positive charged surface: 299.427  Negative charged surface: 335.093  Volume: 374.75
  Hydrophobic surface: 433.07  Hydrophilic surface: 201.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.