MMsINC Database Search


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MMsINC code: MMs00712698

Type: Neutral
Formula: C₁₅H₁₄BrNO₂

SMILES:

Brc1ccccc1OCC(=O)NCc1ccccc1

InChI:

InChI=1/C15H14BrNO2/c16-13-8-4-5-9-14(13)19-11-15(18)17-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9176 kcal/mol

Physical Properties
Molecular Weight: 320.186 g/mol	logS: -4.46612	SlogP: 3.4107	Reactive groups: 0

Topological Properties
Globularity: 0.044437	Sterimol/B1: 3.24844	Sterimol/B2: 3.61704	Sterimol/B3: 3.62056
Sterimol/B4: 6.14055	Sterimol/L: 16.7679

Surface and Volume Properties
Accessible surface: 541.488	Positive charged surface: 272.903	Negative charged surface: 268.585	Volume: 273
Hydrophobic surface: 486.507	Hydrophilic surface: 54.981

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.