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ENAMINE-ZINC04840117

 MMsINC code: MMs01556839
Type: Neutral
Formula: C19H20ClN3O5
SMILES:   Clc1cc([N+](=O)[O-])ccc1OC(C(=O)Nc1ccc(N2CCOCC2)cc1)C
InChI:   InChI=1/C19H20ClN3O5/c1-13(28-18-7-6-16(23(25)26)12-17(18)20)19(24)21-14-2-4-15(5-3-14)22-8-10-27-11-9-22/h2-7,12-13H,8-11H2,1H3,(H,21,24)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=189.333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.838 g/mol  logS: -5.50231  SlogP: 3.4908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376073  Sterimol/B1: 1.969  Sterimol/B2: 3.82876  Sterimol/B3: 5.37512
  Sterimol/B4: 5.57274  Sterimol/L: 21.0495 
 
 Surface and Volume Properties
  Accessible surface: 659.666  Positive charged surface: 367.329  Negative charged surface: 292.337  Volume: 354.375
  Hydrophobic surface: 491.534  Hydrophilic surface: 168.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.