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PUBCHEM-ZINC05893086

 MMsINC code: MMs03432651
Type: Neutral
Formula: C19H18ClN3O3
SMILES:   Clc1ccc(cc1)C(OCCn1c(ncc1[N+](=O)[O-])C)c1ccccc1
InChI:   InChI=1/C19H18ClN3O3/c1-14-21-13-18(23(24)25)22(14)11-12-26-19(15-5-3-2-4-6-15)16-7-9-17(20)10-8-16/h2-10,13,19H,11-12H2,1H3/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=72.8034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.824 g/mol  logS: -5.38962  SlogP: 4.92122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136398  Sterimol/B1: 2.78326  Sterimol/B2: 3.34461  Sterimol/B3: 4.64759
  Sterimol/B4: 9.30391  Sterimol/L: 15.7688 
 
 Surface and Volume Properties
  Accessible surface: 621.434  Positive charged surface: 316.495  Negative charged surface: 304.939  Volume: 342.625
  Hydrophobic surface: 537.26  Hydrophilic surface: 84.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.