MMsINC Database Search


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MMsINC code: MMs00591816

Type: Neutral
Formula: C₁₅H₁₂BrNO₂

SMILES:

Brc1ccc(cc1)C(=O)NCC(=O)c1ccccc1

InChI:

InChI=1/C15H12BrNO2/c16-13-8-6-12(7-9-13)15(19)17-10-14(18)11-4-2-1-3-5-11/h1-9H,10H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7345 kcal/mol

Physical Properties
Molecular Weight: 318.17 g/mol	logS: -4.72065	SlogP: 3.0618	Reactive groups: 0

Topological Properties
Globularity: 0.00295298	Sterimol/B1: 2.3734	Sterimol/B2: 2.37669	Sterimol/B3: 3.71868
Sterimol/B4: 4.14194	Sterimol/L: 18.0245

Surface and Volume Properties
Accessible surface: 520.085	Positive charged surface: 224.106	Negative charged surface: 295.979	Volume: 265.125
Hydrophobic surface: 440.651	Hydrophilic surface: 79.434

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.