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MMsINC code: MMs00551917

Type: Ionized
Formula: C₂₂H₁₄ClN₂O₂-

SMILES:

Clc1ccc(cc1)-c1nc([nH]c1-c1ccccc1)-c1ccc(cc1)C(=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8424 kcal/mol

Physical Properties
Molecular Weight: 373.819 g/mol	logS: -8.42926	SlogP: 4.4276	Reactive groups: 0

Topological Properties
Globularity: 0.040107	Sterimol/B1: 2.51603	Sterimol/B2: 3.12324	Sterimol/B3: 3.41985
Sterimol/B4: 10.1939	Sterimol/L: 16.7315

Surface and Volume Properties
Accessible surface: 625.778	Positive charged surface: 284.94	Negative charged surface: 340.838	Volume: 347.75
Hydrophobic surface: 518.711	Hydrophilic surface: 107.067

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs00551916
CHEMBLOCK-ZINC04457957