MMsINC Database Search


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MMsINC code: MMs02965819

Type: Neutral
Formula: C₂₀H₁₃Br₂NO₃

SMILES:

Brc1ccc(cc1)C(=O)Nc1ccc(OC(=O)c2ccc(Br)cc2)cc1

InChI:

InChI=1/C20H13Br2NO3/c21-15-5-1-13(2-6-15)19(24)23-17-9-11-18(12-10-17)26-20(25)14-3-7-16(22)8-4-14/h1-12H,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.948 kcal/mol

Physical Properties
Molecular Weight: 475.136 g/mol	logS: -7.64971	SlogP: 5.6831	Reactive groups: 0

Topological Properties
Globularity: 0.0343172	Sterimol/B1: 2.44077	Sterimol/B2: 3.44778	Sterimol/B3: 3.74717
Sterimol/B4: 5.47412	Sterimol/L: 23.3842

Surface and Volume Properties
Accessible surface: 664.083	Positive charged surface: 253.542	Negative charged surface: 410.541	Volume: 359.375
Hydrophobic surface: 596.595	Hydrophilic surface: 67.488

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.