MMsINC Database Search


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MMsINC code: MMs02979593

Type: Neutral
Formula: C₁₁H₁₀Br₃NO₃

SMILES:

BrC(Br)(Br)C(NC(=O)c1ccccc1)C(OC)=O

InChI:

InChI=1/C11H10Br3NO3/c1-18-10(17)8(11(12,13)14)15-9(16)7-5-3-2-4-6-7/h2-6,8H,1H3,(H,15,16)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9662 kcal/mol

Physical Properties
Molecular Weight: 443.917 g/mol	logS: -5.33169	SlogP: 3.2164	Reactive groups: 1

Topological Properties
Globularity: 0.0605524	Sterimol/B1: 2.34538	Sterimol/B2: 2.93371	Sterimol/B3: 5.36871
Sterimol/B4: 6.35663	Sterimol/L: 14.5025

Surface and Volume Properties
Accessible surface: 501.52	Positive charged surface: 204.587	Negative charged surface: 296.933	Volume: 279.625
Hydrophobic surface: 274.159	Hydrophilic surface: 227.361

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.