MMsINC Database Search


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

MMsINC code: MMs01741637

Type: Ionized
Formula: C₁₆H₁₄ClN₂O₅-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9415 kcal/mol

Physical Properties
Molecular Weight: 349.75 g/mol	logS: -4.31695	SlogP: 2.3647	Reactive groups: 0

Topological Properties
Globularity: 0.00492199	Sterimol/B1: 2.38999	Sterimol/B2: 2.39962	Sterimol/B3: 4.93044
Sterimol/B4: 6.64046	Sterimol/L: 18.0827

Surface and Volume Properties
Accessible surface: 586.657	Positive charged surface: 333.383	Negative charged surface: 253.274	Volume: 303.375
Hydrophobic surface: 448.842	Hydrophilic surface: 137.815

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs01741636
IBS-ZINC00501843