MMsINC Database Search


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MMsINC code: MMs03189242

Type: Neutral
Formula: C₁₈H₁₁Br₄NO₂

SMILES:

Brc1cc(cc(Br)c1O)C(c1cc(Br)c(O)c(Br)c1)c1ncccc1

InChI:

InChI=1/C18H11Br4NO2/c19-11-5-9(6-12(20)17(11)24)16(15-3-1-2-4-23-15)10-7-13(21)18(25)14(22)8-10/h1-8,16,24-25H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.523 kcal/mol

Physical Properties
Molecular Weight: 592.907 g/mol	logS: -7.36271	SlogP: 6.723	Reactive groups: 0

Topological Properties
Globularity: 0.21381	Sterimol/B1: 3.58541	Sterimol/B2: 4.04872	Sterimol/B3: 5.60419
Sterimol/B4: 9.78259	Sterimol/L: 14.4976

Surface and Volume Properties
Accessible surface: 646.593	Positive charged surface: 204.266	Negative charged surface: 442.327	Volume: 378
Hydrophobic surface: 566.456	Hydrophilic surface: 80.137

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.