MMsINC Database Search


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

MMsINC code: MMs00539025

Type: Ionized
Formula: C₁₇H₁₄Cl₂NO₄-

SMILES:

Clc1ccc(cc1)C(NC(=O)COc1ccc(Cl)cc1)CC(=O)[O-]

InChI:

InChI=1/C17H15Cl2NO4/c18-12-3-1-11(2-4-12)15(9-17(22)23)20-16(21)10-24-14-7-5-13(19)6-8-14/h1-8,15H,9-10H2,(H,20,21)(H,22,23)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.424 kcal/mol

Physical Properties
Molecular Weight: 367.208 g/mol	logS: -4.98252	SlogP: 2.4652	Reactive groups: 0

Topological Properties
Globularity: 0.0787813	Sterimol/B1: 2.43795	Sterimol/B2: 4.78344	Sterimol/B3: 4.86647
Sterimol/B4: 5.73211	Sterimol/L: 18.1547

Surface and Volume Properties
Accessible surface: 611.311	Positive charged surface: 253.184	Negative charged surface: 358.127	Volume: 317.875
Hydrophobic surface: 474.95	Hydrophilic surface: 136.361

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00539024
CHEMBLOCK-ZINC03626976