MMsINC Database Search


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

MMsINC code: MMs03067504

Type: Ionized
Formula: C₁₉H₁₇BrNO₂-

SMILES:

Brc1ccccc1-c1[nH]c2c(cccc2C(C)C)c1CC(=O)[O-]

InChI:

InChI=1/C19H18BrNO2/c1-11(2)12-7-5-8-13-15(10-17(22)23)19(21-18(12)13)14-6-3-4-9-16(14)20/h3-9,11,21H,10H2,1-2H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4069 kcal/mol

Physical Properties
Molecular Weight: 371.254 g/mol	logS: -6.64258	SlogP: 4.01317	Reactive groups: 0

Topological Properties
Globularity: 0.108437	Sterimol/B1: 2.83249	Sterimol/B2: 3.66319	Sterimol/B3: 4.8054
Sterimol/B4: 8.12632	Sterimol/L: 13.6893

Surface and Volume Properties
Accessible surface: 561.629	Positive charged surface: 274.355	Negative charged surface: 283.403	Volume: 323
Hydrophobic surface: 440.698	Hydrophilic surface: 120.931

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs03067503
PUBCHEM-ZINC03742612