MMsINC Database Search


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

MMsINC code: MMs01754572

Type: Neutral
Formula: C₁₇H₁₃ClN₂O₄

SMILES:

Clc1cc2nc(oc2cc1)-c1ccc(NC(=O)CCC(O)=O)cc1

InChI:

InChI=1/C17H13ClN2O4/c18-11-3-6-14-13(9-11)20-17(24-14)10-1-4-12(5-2-10)19-15(21)7-8-16(22)23/h1-6,9H,7-8H2,(H,19,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.332 kcal/mol

Physical Properties
Molecular Weight: 344.754 g/mol	logS: -5.39661	SlogP: 3.9515	Reactive groups: 0

Topological Properties
Globularity: 0.00845253	Sterimol/B1: 2.2985	Sterimol/B2: 3.36288	Sterimol/B3: 3.6592
Sterimol/B4: 5.06898	Sterimol/L: 21.4184

Surface and Volume Properties
Accessible surface: 588.647	Positive charged surface: 310.51	Negative charged surface: 278.137	Volume: 296.75
Hydrophobic surface: 407.567	Hydrophilic surface: 181.08

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs01754573
IBS-ZINC00552670