MMsINC Database Search


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

MMsINC code: MMs00689463

Type: Ionized
Formula: C₂₁H₁₅BrNO₃-

SMILES:

Brc1cc(C(=O)[O-])c(NC(=O)C(c2ccccc2)c2ccccc2)cc1

InChI:

InChI=1/C21H16BrNO3/c22-16-11-12-18(17(13-16)21(25)26)23-20(24)19(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-13,19H,(H,23,24)(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5653 kcal/mol

Physical Properties
Molecular Weight: 409.259 g/mol	logS: -6.37904	SlogP: 3.5832	Reactive groups: 0

Topological Properties
Globularity: 0.201698	Sterimol/B1: 2.50848	Sterimol/B2: 3.47479	Sterimol/B3: 5.32316
Sterimol/B4: 9.20019	Sterimol/L: 15.9764

Surface and Volume Properties
Accessible surface: 624.928	Positive charged surface: 263.104	Negative charged surface: 361.824	Volume: 350.625
Hydrophobic surface: 534.493	Hydrophilic surface: 90.435

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:

MMs00689462
CHEMBRIDGE-ZINC01216268