MMsINC Database Search


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MMsINC code: MMs02677022

Type: Neutral
Formula: C₁₆H₁₆BrNO₂

SMILES:

Brc1cc(ccc1)CC(=O)NCCc1ccc(O)cc1

InChI:

InChI=1/C16H16BrNO2/c17-14-3-1-2-13(10-14)11-16(20)18-9-8-12-4-6-15(19)7-5-12/h1-7,10,19H,8-9,11H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8275 kcal/mol

Physical Properties
Molecular Weight: 334.213 g/mol	logS: -4.15029	SlogP: 3.05604	Reactive groups: 0

Topological Properties
Globularity: 0.0652803	Sterimol/B1: 2.47937	Sterimol/B2: 2.55874	Sterimol/B3: 4.57216
Sterimol/B4: 6.23423	Sterimol/L: 17.5273

Surface and Volume Properties
Accessible surface: 567.191	Positive charged surface: 302.123	Negative charged surface: 265.068	Volume: 287.375
Hydrophobic surface: 470.533	Hydrophilic surface: 96.658

Pharmacophoric Properties
Hydrogen bond donors: 2	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.