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MMsINC code: MMs02163991

Type: Ionized
Formula: C₁₉H₁₆ClN₂O₄-

SMILES:

Clc1ccc(cc1)C(=O)N(CC=C)c1ccccc1C(=O)NCC(=O)[O-]

InChI:

InChI=1/C19H17ClN2O4/c1-2-11-22(19(26)13-7-9-14(20)10-8-13)16-6-4-3-5-15(16)18(25)21-12-17(23)24/h2-10H,1,11-12H2,(H,21,25)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8888 kcal/mol

Physical Properties
Molecular Weight: 371.8 g/mol	logS: -4.88182	SlogP: 1.6525	Reactive groups: 0

Topological Properties
Globularity: 0.296279	Sterimol/B1: 3.30947	Sterimol/B2: 3.72872	Sterimol/B3: 5.85366
Sterimol/B4: 6.65304	Sterimol/L: 14.6107

Surface and Volume Properties
Accessible surface: 564.952	Positive charged surface: 264.614	Negative charged surface: 300.338	Volume: 337.5
Hydrophobic surface: 392.094	Hydrophilic surface: 172.858

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02163990
MAYBRIDGE-ZINC04300687