MMsINC Database Search


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

MMsINC code: MMs02358881

Type: Ionized
Formula: C₁₅H₇Cl₅NO₃-

SMILES:

Clc1c(C(=O)Nc2cccc(Cl)c2C)c(C(=O)[O-])c(Cl)c(Cl)c1Cl

InChI:

InChI=1/C15H8Cl5NO3/c1-5-6(16)3-2-4-7(5)21-14(22)8-9(15(23)24)11(18)13(20)12(19)10(8)17/h2-4H,1H3,(H,21,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5876 kcal/mol

Physical Properties
Molecular Weight: 426.49 g/mol	logS: -7.41664	SlogP: 4.87782	Reactive groups: 0

Topological Properties
Globularity: 0.0557994	Sterimol/B1: 2.52836	Sterimol/B2: 2.71272	Sterimol/B3: 4.77434
Sterimol/B4: 7.17647	Sterimol/L: 15.7553

Surface and Volume Properties
Accessible surface: 556.307	Positive charged surface: 145.982	Negative charged surface: 410.325	Volume: 312.375
Hydrophobic surface: 481.179	Hydrophilic surface: 75.128

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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:

Parent related molecule:

MMs02358880
NCID-ZINC01738693