MMsINC Database Search


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MMsINC code: MMs00060275

Type: Neutral
Formula: C₁₆H₁₆BrNO₂

SMILES:

Brc1ccc(cc1)CC(=O)NCc1ccccc1OC

InChI:

InChI=1/C16H16BrNO2/c1-20-15-5-3-2-4-13(15)11-18-16(19)10-12-6-8-14(17)9-7-12/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)=56.988 kcal/mol

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

Topological Properties
Globularity: 0.0384372	Sterimol/B1: 2.38919	Sterimol/B2: 3.14224	Sterimol/B3: 3.31867
Sterimol/B4: 7.29313	Sterimol/L: 17.6609

Surface and Volume Properties
Accessible surface: 568.149	Positive charged surface: 321.865	Negative charged surface: 246.285	Volume: 287.875
Hydrophobic surface: 519.989	Hydrophilic surface: 48.16

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.