MMsINC Database Search


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MMsINC code: MMs01270815

Type: Neutral
Formula: C₁₆H₁₆BrNO₂

SMILES:

Brc1ccc(cc1)CC(=O)NCc1cc(OC)ccc1

InChI:

InChI=1/C16H16BrNO2/c1-20-15-4-2-3-13(9-15)11-18-16(19)10-12-5-7-14(17)8-6-12/h2-9H,10-11H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2947 kcal/mol

Physical Properties
Molecular Weight: 334.213 g/mol	logS: -4.50115	SlogP: 3.58297	Reactive groups: 0

Topological Properties
Globularity: 0.032596	Sterimol/B1: 2.45758	Sterimol/B2: 2.9218	Sterimol/B3: 3.63702
Sterimol/B4: 5.78014	Sterimol/L: 18.7726

Surface and Volume Properties
Accessible surface: 570.342	Positive charged surface: 324.419	Negative charged surface: 245.923	Volume: 287.125
Hydrophobic surface: 512.608	Hydrophilic surface: 57.734

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.