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NCID-ZINC05374331

 MMsINC code: MMs02456942
Type: Neutral
Formula: C18H17ClN2O3
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(NCC(OCC)=O)c2cc1
InChI:   InChI=1/C18H17ClN2O3/c1-3-24-17(22)10-20-18-13-6-4-11(19)8-16(13)21-15-7-5-12(23-2)9-14(15)18/h4-9H,3,10H2,1-2H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.798 g/mol  logS: -5.13661  SlogP: 4.025  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0468953  Sterimol/B1: 2.2386  Sterimol/B2: 4.25895  Sterimol/B3: 5.81015
  Sterimol/B4: 9.85654  Sterimol/L: 14.9024 
 
 Surface and Volume Properties
  Accessible surface: 599.159  Positive charged surface: 363.201  Negative charged surface: 227.617  Volume: 315.25
  Hydrophobic surface: 481.251  Hydrophilic surface: 117.908
 
 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.