MMsINC Database Search


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MMsINC code: MMs00672167

Type: Ionized
Formula: C₂₀H₁₇BrNO₂-

SMILES:

Brc1ccc(-n2c(ccc2CCC(=O)[O-])-c2ccc(cc2)C)cc1

InChI:

InChI=1/C20H18BrNO2/c1-14-2-4-15(5-3-14)19-12-10-18(11-13-20(23)24)22(19)17-8-6-16(21)7-9-17/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)=68.4247 kcal/mol

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

Topological Properties
Globularity: 0.0876396	Sterimol/B1: 3.05096	Sterimol/B2: 3.92825	Sterimol/B3: 5.20036
Sterimol/B4: 7.60282	Sterimol/L: 16.006

Surface and Volume Properties
Accessible surface: 590.516	Positive charged surface: 282.421	Negative charged surface: 308.095	Volume: 339.25
Hydrophobic surface: 498.584	Hydrophilic surface: 91.932

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:

MMs00672166
CHEMBRIDGE-ZINC01149562