MMsINC Database Search


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MMsINC code: MMs00382308

Type: Ionized
Formula: C₁₅H₁₀Br₂NO₂-

SMILES:

Brc1cc2c3cc(Br)ccc3n(c2cc1)CCC(=O)[O-]

InChI:

InChI=1/C15H11Br2NO2/c16-9-1-3-13-11(7-9)12-8-10(17)2-4-14(12)18(13)6-5-15(19)20/h1-4,7-8H,5-6H2,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.4179 kcal/mol

Physical Properties
Molecular Weight: 396.058 g/mol	logS: -5.73446	SlogP: 3.7259	Reactive groups: 0

Topological Properties
Globularity: 0.0637666	Sterimol/B1: 2.61797	Sterimol/B2: 3.05977	Sterimol/B3: 3.40523
Sterimol/B4: 9.96152	Sterimol/L: 12.5066

Surface and Volume Properties
Accessible surface: 527.882	Positive charged surface: 161.182	Negative charged surface: 354.976	Volume: 285.125
Hydrophobic surface: 432.208	Hydrophilic surface: 95.674

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:

MMs00382307
ASINEX-ZINC04851966