MMsINC Database Search


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MMsINC code: MMs00692120

Type: Neutral
Formula: C₁₆H₁₆BrNO₃

SMILES:

Brc1ccc(OCC(=O)NCc2ccccc2OC)cc1

InChI:

InChI=1/C16H16BrNO3/c1-20-15-5-3-2-4-12(15)10-18-16(19)11-21-14-8-6-13(17)7-9-14/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)=68.1982 kcal/mol

Physical Properties
Molecular Weight: 350.212 g/mol	logS: -4.5165	SlogP: 3.4193	Reactive groups: 0

Topological Properties
Globularity: 0.0729994	Sterimol/B1: 2.22182	Sterimol/B2: 3.02277	Sterimol/B3: 4.73084
Sterimol/B4: 7.10968	Sterimol/L: 18.1199

Surface and Volume Properties
Accessible surface: 589.409	Positive charged surface: 329.901	Negative charged surface: 259.508	Volume: 296.25
Hydrophobic surface: 524.092	Hydrophilic surface: 65.317

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.