MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00556384

Type: Neutral
Formula: C₂₁H₁₅ClN₂O₄

SMILES:

Clc1ccc(cc1)C(=O)Nc1ccc(cc1)C(=O)Nc1ccccc1C(O)=O

InChI:

InChI=1/C21H15ClN2O4/c22-15-9-5-13(6-10-15)19(25)23-16-11-7-14(8-12-16)20(26)24-18-4-2-1-3-17(18)21(27)28/h1-12H,(H,23,25)(H,24,26)(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.921 kcal/mol

Physical Properties
Molecular Weight: 394.814 g/mol	logS: -6.02855	SlogP: 4.5428	Reactive groups: 0

Topological Properties
Globularity: 0.00566354	Sterimol/B1: 2.56653	Sterimol/B2: 2.64703	Sterimol/B3: 3.52079
Sterimol/B4: 6.16753	Sterimol/L: 21.7868

Surface and Volume Properties
Accessible surface: 637.771	Positive charged surface: 308.614	Negative charged surface: 329.157	Volume: 347.75
Hydrophobic surface: 488.303	Hydrophilic surface: 149.468

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs00556385
CHEMBLOCK-ZINC04550684