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MMsINC code: MMs01840954

Type: Neutral
Formula: C₂₂H₁₅ClN₂O₂

SMILES:

Clc1cc(ccc1)-c1nc([nH]c1-c1ccccc1)-c1ccc(cc1)C(O)=O

InChI:

InChI=1/C22H15ClN2O2/c23-18-8-4-7-17(13-18)20-19(14-5-2-1-3-6-14)24-21(25-20)15-9-11-16(12-10-15)22(26)27/h1-13H,(H,24,25)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3897 kcal/mol

Physical Properties
Molecular Weight: 374.827 g/mol	logS: -8.16881	SlogP: 5.7623	Reactive groups: 0

Topological Properties
Globularity: 0.0271971	Sterimol/B1: 2.75587	Sterimol/B2: 2.86219	Sterimol/B3: 4.05273
Sterimol/B4: 9.32047	Sterimol/L: 17.6886

Surface and Volume Properties
Accessible surface: 618.204	Positive charged surface: 307.046	Negative charged surface: 311.158	Volume: 343.5
Hydrophobic surface: 501.11	Hydrophilic surface: 117.094

Pharmacophoric Properties
Hydrogen bond donors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01840955
IBS-ZINC02352936