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MMsINC code: MMs01799791

Type: Ionized
Formula: C₂₂H₁₆ClN₂O₂-

SMILES:

Clc1ccc(cc1)/C(=C\c1cc(n(c1C)-c1cc(ccc1)C(=O)[O-])C)/C#N

InChI:

InChI=1/C22H17ClN2O2/c1-14-10-18(11-19(13-24)16-6-8-20(23)9-7-16)15(2)25(14)21-5-3-4-17(12-21)22(26)27/h3-12H,1-2H3,(H,26,27)/p-1/b19-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.826 kcal/mol

Physical Properties
Molecular Weight: 375.835 g/mol	logS: -5.77113	SlogP: 4.17522	Reactive groups: 0

Topological Properties
Globularity: 0.122405	Sterimol/B1: 3.04944	Sterimol/B2: 3.14549	Sterimol/B3: 5.25485
Sterimol/B4: 7.60611	Sterimol/L: 16.1342

Surface and Volume Properties
Accessible surface: 632.022	Positive charged surface: 277.521	Negative charged surface: 354.501	Volume: 361.125
Hydrophobic surface: 462.54	Hydrophilic surface: 169.482

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs01799790
IBS-ZINC02198797