MMsINC Database Search


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

MMsINC code: MMs00499178

Type: Ionized
Formula: C₁₇H₁₅ClNO₄-

SMILES:

Clc1ccc(cc1)C(NC(=O)c1cc(OC)ccc1)CC(=O)[O-]

InChI:

InChI=1/C17H16ClNO4/c1-23-14-4-2-3-12(9-14)17(22)19-15(10-16(20)21)11-5-7-13(18)8-6-11/h2-9,15H,10H2,1H3,(H,19,22)(H,20,21)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6443 kcal/mol

Physical Properties
Molecular Weight: 332.763 g/mol	logS: -4.22179	SlogP: 2.0552	Reactive groups: 0

Topological Properties
Globularity: 0.093186	Sterimol/B1: 3.09361	Sterimol/B2: 4.6155	Sterimol/B3: 4.6671
Sterimol/B4: 7.58565	Sterimol/L: 15.2978

Surface and Volume Properties
Accessible surface: 570.354	Positive charged surface: 302.197	Negative charged surface: 268.157	Volume: 301.75
Hydrophobic surface: 452.413	Hydrophilic surface: 117.941

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:

MMs00499177
CHEMBLOCK-ZINC00109807