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IBS-ZINC05427077

 MMsINC code: MMs01946498
Type: Neutral
Formula: C18H17ClN2O3
SMILES:   Clc1ncc(cc1)C(=O)\C=C/1\NCCc2cc(OC)c(OC)cc\12
InChI:   InChI=1/C18H17ClN2O3/c1-23-16-7-11-5-6-20-14(13(11)8-17(16)24-2)9-15(22)12-3-4-18(19)21-10-12/h3-4,7-10,20H,5-6H2,1-2H3/b14-9-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.798 g/mol  logS: -3.86804  SlogP: 3.12167  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0145825  Sterimol/B1: 2.72137  Sterimol/B2: 2.81119  Sterimol/B3: 5.66421
  Sterimol/B4: 6.3125  Sterimol/L: 17.9722 
 
 Surface and Volume Properties
  Accessible surface: 581.074  Positive charged surface: 386.064  Negative charged surface: 195.01  Volume: 313.5
  Hydrophobic surface: 489.569  Hydrophilic surface: 91.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01946499
IBS-ZINC05427077