MMsINC Database Search


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MMsINC code: MMs03783027

Type: Neutral
Formula: C₉H₉Br₂NO₃

SMILES:

Brc1c(Br)c(O)ccc1CC(N)C(O)=O

InChI:

InChI=1/C9H9Br2NO3/c10-7-4(3-5(12)9(14)15)1-2-6(13)8(7)11/h1-2,5,13H,3,12H2,(H,14,15)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3507 kcal/mol

Physical Properties
Molecular Weight: 338.983 g/mol	logS: -2.92594	SlogP: 1.87157	Reactive groups: 0

Topological Properties
Globularity: 0.0721544	Sterimol/B1: 2.37547	Sterimol/B2: 2.41007	Sterimol/B3: 3.73694
Sterimol/B4: 6.1663	Sterimol/L: 12.4423

Surface and Volume Properties
Accessible surface: 422.602	Positive charged surface: 177.215	Negative charged surface: 245.387	Volume: 220.25
Hydrophobic surface: 245.425	Hydrophilic surface: 177.177

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.