MMsINC Database Search


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

MMsINC code: MMs03817484

Type: Ionized
Formula: C₁₈H₁₃BrClN₂O₂-

SMILES:

Brc1ccc(cc1)-c1nn(c(CC)c1C(=O)[O-])-c1ccc(Cl)cc1

InChI:

InChI=1/C18H14BrClN2O2/c1-2-15-16(18(23)24)17(11-3-5-12(19)6-4-11)21-22(15)14-9-7-13(20)8-10-14/h3-10H,2H2,1H3,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8365 kcal/mol

Physical Properties
Molecular Weight: 404.671 g/mol	logS: -6.50366	SlogP: 3.88107	Reactive groups: 0

Topological Properties
Globularity: 0.0400695	Sterimol/B1: 2.30482	Sterimol/B2: 2.37156	Sterimol/B3: 3.9423
Sterimol/B4: 8.67599	Sterimol/L: 17.1239

Surface and Volume Properties
Accessible surface: 588.706	Positive charged surface: 217.925	Negative charged surface: 370.782	Volume: 328.875
Hydrophobic surface: 484.326	Hydrophilic surface: 104.38

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:

MMs03817483
PUBCHEM-ZINC06604083