MMsINC Database Search


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MMsINC code: MMs00634368

Type: Neutral
Formula: C₁₆H₁₄BrNO₃

SMILES:

Brc1cc(ccc1C)C(=O)Nc1ccccc1C(OC)=O

InChI:

InChI=1/C16H14BrNO3/c1-10-7-8-11(9-13(10)17)15(19)18-14-6-4-3-5-12(14)16(20)21-2/h3-9H,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3115 kcal/mol

Physical Properties
Molecular Weight: 348.196 g/mol	logS: -4.98746	SlogP: 3.79642	Reactive groups: 0

Topological Properties
Globularity: 0.0222531	Sterimol/B1: 2.73025	Sterimol/B2: 3.31448	Sterimol/B3: 5.08472
Sterimol/B4: 5.97622	Sterimol/L: 15.0308

Surface and Volume Properties
Accessible surface: 544.059	Positive charged surface: 293.997	Negative charged surface: 250.062	Volume: 288.625
Hydrophobic surface: 485.435	Hydrophilic surface: 58.624

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.