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ASINEX-ZINC01156891

 MMsINC code: MMs00229610
Type: Neutral
Formula: C18H15ClN2O4
SMILES:   Clc1cc2nccc(Nc3cc(OC)c(OC)cc3C(O)=O)c2cc1
InChI:   InChI=1/C18H15ClN2O4/c1-24-16-8-12(18(22)23)15(9-17(16)25-2)21-13-5-6-20-14-7-10(19)3-4-11(13)14/h3-9H,1-2H3,(H,20,21)(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.781 g/mol  logS: -4.39819  SlogP: 4.3472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121237  Sterimol/B1: 4.13425  Sterimol/B2: 4.16607  Sterimol/B3: 4.85416
  Sterimol/B4: 7.33742  Sterimol/L: 17.3427 
 
 Surface and Volume Properties
  Accessible surface: 581.893  Positive charged surface: 377.986  Negative charged surface: 200.327  Volume: 314.25
  Hydrophobic surface: 458.686  Hydrophilic surface: 123.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00229611
ASINEX-ZINC01156891