MMsINC Database Search


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

MMsINC code: MMs00794105

Type: Ionized
Formula: C₁₇H₁₅ClNO₅-

SMILES:

Clc1c(cc(OCC(=O)Nc2ccc(O)cc2C(=O)[O-])cc1C)C

InChI:

InChI=1/C17H16ClNO5/c1-9-5-12(6-10(2)16(9)18)24-8-15(21)19-14-4-3-11(20)7-13(14)17(22)23/h3-7,20H,8H2,1-2H3,(H,19,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5775 kcal/mol

Physical Properties
Molecular Weight: 348.762 g/mol	logS: -4.35482	SlogP: 2.04344	Reactive groups: 0

Topological Properties
Globularity: 0.00582522	Sterimol/B1: 2.38097	Sterimol/B2: 2.39561	Sterimol/B3: 2.48834
Sterimol/B4: 7.19659	Sterimol/L: 18.4461

Surface and Volume Properties
Accessible surface: 580.356	Positive charged surface: 291.664	Negative charged surface: 288.692	Volume: 308.25
Hydrophobic surface: 410.314	Hydrophilic surface: 170.042

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:

MMs00794104
CHEMBRIDGE-ZINC04826444