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PUBCHEM-ZINC06018812

 MMsINC code: MMs03494388
Type: Neutral
Formula: C18H17ClN2O3
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(NCCC(OC)=O)c2cc1
InChI:   InChI=1/C18H17ClN2O3/c1-23-12-4-6-15-14(10-12)18(20-8-7-17(22)24-2)13-5-3-11(19)9-16(13)21-15/h3-6,9-10H,7-8H2,1-2H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.83 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.798 g/mol  logS: -4.69132  SlogP: 4.025  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.06422  Sterimol/B1: 2.53843  Sterimol/B2: 3.11604  Sterimol/B3: 3.21858
  Sterimol/B4: 12.7326  Sterimol/L: 14.5357 
 
 Surface and Volume Properties
  Accessible surface: 590.665  Positive charged surface: 366.696  Negative charged surface: 214.445  Volume: 315.75
  Hydrophobic surface: 495.188  Hydrophilic surface: 95.477
 
 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.