MMsINC Database Search


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

MMsINC code: MMs02363567

Type: Neutral
Formula: C₁₅H₁₃ClN₂O₄

SMILES:

Clc1cc(OC)c(NC(=O)Nc2cc(ccc2)C(O)=O)cc1

InChI:

InChI=1/C15H13ClN2O4/c1-22-13-8-10(16)5-6-12(13)18-15(21)17-11-4-2-3-9(7-11)14(19)20/h2-8H,1H3,(H,19,20)(H2,17,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0201 kcal/mol

Physical Properties
Molecular Weight: 320.732 g/mol	logS: -4.00612	SlogP: 3.6908	Reactive groups: 0

Topological Properties
Globularity: 0.0138277	Sterimol/B1: 2.46643	Sterimol/B2: 2.84758	Sterimol/B3: 2.85795
Sterimol/B4: 7.19367	Sterimol/L: 15.1867

Surface and Volume Properties
Accessible surface: 544.939	Positive charged surface: 309.45	Negative charged surface: 235.489	Volume: 276.25
Hydrophobic surface: 384.073	Hydrophilic surface: 160.866

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

MMs02363568
NCID-ZINC01753836