MMsINC Database Search


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

MMsINC code: MMs00567640

Type: Neutral
Formula: C₁₆H₁₂Cl₃NO₃

SMILES:

Clc1cccc(Cl)c1C(=O)NC(CC(O)=O)c1ccc(Cl)cc1

InChI:

InChI=1/C16H12Cl3NO3/c17-10-6-4-9(5-7-10)13(8-14(21)22)20-16(23)15-11(18)2-1-3-12(15)19/h1-7,13H,8H2,(H,20,23)(H,21,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.467 kcal/mol

Physical Properties
Molecular Weight: 372.635 g/mol	logS: -5.37954	SlogP: 4.6881	Reactive groups: 0

Topological Properties
Globularity: 0.105065	Sterimol/B1: 3.13779	Sterimol/B2: 3.84945	Sterimol/B3: 4.25354
Sterimol/B4: 7.74952	Sterimol/L: 14.6043

Surface and Volume Properties
Accessible surface: 548.971	Positive charged surface: 233.975	Negative charged surface: 314.996	Volume: 307.25
Hydrophobic surface: 442.489	Hydrophilic surface: 106.482

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00567641
CHEMBLOCK-ZINC04653311