MMsINC Database Search


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

MMsINC code: MMs03068162

Type: Ionized
Formula: C₂₀H₁₉BrNO₂-

SMILES:

Brc1ccc(cc1)-c1[nH]c2c(cc(cc2)C(CC)C)c1CC(=O)[O-]

InChI:

InChI=1/C20H20BrNO2/c1-3-12(2)14-6-9-18-16(10-14)17(11-19(23)24)20(22-18)13-4-7-15(21)8-5-13/h4-10,12,22H,3,11H2,1-2H3,(H,23,24)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3309 kcal/mol

Physical Properties
Molecular Weight: 385.281 g/mol	logS: -7.47125	SlogP: 4.40327	Reactive groups: 0

Topological Properties
Globularity: 0.0611827	Sterimol/B1: 2.30849	Sterimol/B2: 4.74168	Sterimol/B3: 4.98001
Sterimol/B4: 5.29889	Sterimol/L: 18.6902

Surface and Volume Properties
Accessible surface: 610.523	Positive charged surface: 301.991	Negative charged surface: 303.393	Volume: 341.25
Hydrophobic surface: 479.438	Hydrophilic surface: 131.085

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs03068161
PUBCHEM-ZINC03746017