MMsINC Database Search


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

MMsINC code: MMs00242188

Type: Neutral
Formula: C₁₇H₁₆ClN₃O₄

SMILES:

Clc1ncccc1-c1oc(cc1)C1NC(=O)NC(C)=C1C(OCC)=O

InChI:

InChI=1/C17H16ClN3O4/c1-3-24-16(22)13-9(2)20-17(23)21-14(13)12-7-6-11(25-12)10-5-4-8-19-15(10)18/h4-8,14H,3H2,1-2H3,(H2,20,21,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4472 kcal/mol

Physical Properties
Molecular Weight: 361.785 g/mol	logS: -4.77893	SlogP: 3.2815	Reactive groups: 0

Topological Properties
Globularity: 0.171856	Sterimol/B1: 2.40228	Sterimol/B2: 3.55846	Sterimol/B3: 4.59278
Sterimol/B4: 10.0826	Sterimol/L: 13.6906

Surface and Volume Properties
Accessible surface: 571.442	Positive charged surface: 342.583	Negative charged surface: 228.859	Volume: 315.375
Hydrophobic surface: 404.567	Hydrophilic surface: 166.875

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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:

Ions/Tautomers related molecules: no related molecules available.