MMsINC Database Search


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

ASINEX-ZINC04535359

MMsINC code: MMs00349130

Type: Ionized
Formula: C₁₆H₁₅ClN₃O₅-

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)NC(CCC(=O)N)C(=O)[O-]

InChI:

InChI=1/C16H16ClN3O5/c1-8-13(14(20-25-8)9-4-2-3-5-10(9)17)15(22)19-11(16(23)24)6-7-12(18)21/h2-5,11H,6-7H2,1H3,(H2,18,21)(H,19,22)(H,23,24)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8477 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 364.765 g/mol	logS: -4.23876	SlogP: 0.41722	Reactive groups: 0

Topological Properties
Globularity: 0.109725	Sterimol/B1: 2.51378	Sterimol/B2: 3.36356	Sterimol/B3: 4.41054
Sterimol/B4: 10.3219	Sterimol/L: 13.6433

Surface and Volume Properties
Accessible surface: 555.623	Positive charged surface: 266.283	Negative charged surface: 289.34	Volume: 312.125
Hydrophobic surface: 335.11	Hydrophilic surface: 220.513

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs00349129
ASINEX-ZINC04535359