MMsINC Database Search


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

MMsINC code: MMs01741636

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₅

SMILES:

Clc1cc(NC(=O)Nc2cc(OC)c(OC)cc2C(O)=O)ccc1

InChI:

InChI=1/C16H15ClN2O5/c1-23-13-7-11(15(20)21)12(8-14(13)24-2)19-16(22)18-10-5-3-4-9(17)6-10/h3-8H,1-2H3,(H,20,21)(H2,18,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1919 kcal/mol

Physical Properties
Molecular Weight: 350.758 g/mol	logS: -4.0565	SlogP: 3.6994	Reactive groups: 0

Topological Properties
Globularity: 0.0511466	Sterimol/B1: 3.43355	Sterimol/B2: 3.96019	Sterimol/B3: 5.45647
Sterimol/B4: 6.3251	Sterimol/L: 17.6037

Surface and Volume Properties
Accessible surface: 588.715	Positive charged surface: 373.066	Negative charged surface: 215.648	Volume: 301.5
Hydrophobic surface: 438.374	Hydrophilic surface: 150.341

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs01741637
IBS-ZINC00501843