MMsINC Database Search


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

MMsINC code: MMs03067230

Type: Ionized
Formula: C₁₉H₁₇BrNO₃-

SMILES:

Brc1cc(-c2[nH]c3c(c2CC(=O)[O-])c(ccc3C)C)c(OC)cc1

InChI:

InChI=1/C19H18BrNO3/c1-10-4-5-11(2)18-17(10)14(9-16(22)23)19(21-18)13-8-12(20)6-7-15(13)24-3/h4-8,21H,9H2,1-3H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3829 kcal/mol

Physical Properties
Molecular Weight: 387.253 g/mol	logS: -6.13644	SlogP: 3.51521	Reactive groups: 0

Topological Properties
Globularity: 0.196482	Sterimol/B1: 2.51782	Sterimol/B2: 4.95865	Sterimol/B3: 5.3098
Sterimol/B4: 7.79068	Sterimol/L: 13.9186

Surface and Volume Properties
Accessible surface: 561.847	Positive charged surface: 277.361	Negative charged surface: 280.622	Volume: 331.625
Hydrophobic surface: 483.276	Hydrophilic surface: 78.571

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:

MMs03067229
PUBCHEM-ZINC03742273