MMsINC Database Search


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MMsINC code: MMs00671674

Type: Ionized
Formula: C₂₀H₁₇BrNO₂-

SMILES:

Brc1ccc(cc1)-c1n(c(cc1)CCC(=O)[O-])-c1ccc(cc1)C

InChI:

InChI=1/C20H18BrNO2/c1-14-2-8-17(9-3-14)22-18(11-13-20(23)24)10-12-19(22)15-4-6-16(21)7-5-15/h2-10,12H,11,13H2,1H3,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.438 kcal/mol

Physical Properties
Molecular Weight: 383.265 g/mol	logS: -5.83162	SlogP: 3.89769	Reactive groups: 0

Topological Properties
Globularity: 0.144653	Sterimol/B1: 1.969	Sterimol/B2: 3.63434	Sterimol/B3: 3.6668
Sterimol/B4: 10.2573	Sterimol/L: 16.0107

Surface and Volume Properties
Accessible surface: 596.172	Positive charged surface: 287.337	Negative charged surface: 308.834	Volume: 338.25
Hydrophobic surface: 495.89	Hydrophilic surface: 100.282

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00671673
CHEMBRIDGE-ZINC01147597