MMsINC Database Search


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

MMsINC code: MMs03071141

Type: Ionized
Formula: C₁₆H₆Cl₂F₂NO₂-

SMILES:

Clc1cc(ccc1Cl)-c1nc2c(cc(F)cc2F)c(c1)C(=O)[O-]

InChI:

InChI=1/C16H7Cl2F2NO2/c17-11-2-1-7(3-12(11)18)14-6-10(16(22)23)9-4-8(19)5-13(20)15(9)21-14/h1-6H,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9594 kcal/mol

Physical Properties
Molecular Weight: 353.131 g/mol	logS: -6.65699	SlogP: 3.8503	Reactive groups: 0

Topological Properties
Globularity: 0.0243907	Sterimol/B1: 2.45938	Sterimol/B2: 3.4644	Sterimol/B3: 3.7756
Sterimol/B4: 6.91101	Sterimol/L: 15.7407

Surface and Volume Properties
Accessible surface: 512.806	Positive charged surface: 152.373	Negative charged surface: 351.127	Volume: 273.25
Hydrophobic surface: 414.11	Hydrophilic surface: 98.696

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03071140
PUBCHEM-ZINC03756443