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MMsINC code: MMs02956014

Type: Ionized
Formula: C₁₆H₁₀Br₄NO₃-

SMILES:

Brc1c(C(=O)Nc2cc(ccc2)CC)c(C(=O)[O-])c(Br)c(Br)c1Br

InChI:

InChI=1/C16H11Br4NO3/c1-2-7-4-3-5-8(6-7)21-15(22)9-10(16(23)24)12(18)14(20)13(19)11(9)17/h3-6H,2H2,1H3,(H,21,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4575 kcal/mol

Physical Properties
Molecular Weight: 583.876 g/mol	logS: -8.93542	SlogP: 4.91477	Reactive groups: 0

Topological Properties
Globularity: 0.0694688	Sterimol/B1: 2.72709	Sterimol/B2: 4.00181	Sterimol/B3: 5.6379
Sterimol/B4: 6.40021	Sterimol/L: 16.2374

Surface and Volume Properties
Accessible surface: 616.718	Positive charged surface: 187.025	Negative charged surface: 429.694	Volume: 363.75
Hydrophobic surface: 514.432	Hydrophilic surface: 102.286

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 0

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Parent related molecule:

MMs02956013
PUBCHEM-ZINC02898139