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CHEMBRIDGE-ZINC02998931

 MMsINC code: MMs00748946
Type: Neutral
Formula: C21H20ClN3O4
SMILES:   Clc1ccc(cc1)C(NC(=O)CCCC)c1cc([N+](=O)[O-])c2c(nccc2)c1O
InChI:   InChI=1/C21H20ClN3O4/c1-2-3-6-18(26)24-19(13-7-9-14(22)10-8-13)16-12-17(25(28)29)15-5-4-11-23-20(15)21(16)27/h4-5,7-12,19,27H,2-3,6H2,1H3,(H,24,26)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.861 g/mol  logS: -6.28959  SlogP: 4.9933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134688  Sterimol/B1: 3.72802  Sterimol/B2: 3.7811  Sterimol/B3: 5.7732
  Sterimol/B4: 9.58321  Sterimol/L: 17.8549 
 
 Surface and Volume Properties
  Accessible surface: 669.009  Positive charged surface: 362.527  Negative charged surface: 301.259  Volume: 371.25
  Hydrophobic surface: 490.951  Hydrophilic surface: 178.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.