MMsINC Database Search


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MMsINC code: MMs00605186

Type: Neutral
Formula: C₁₃H₁₆BrNO

SMILES:

Brc1ccc(cc1)C(NC(=O)C1CCC1)C

InChI:

InChI=1/C13H16BrNO/c1-9(10-5-7-12(14)8-6-10)15-13(16)11-3-2-4-11/h5-9,11H,2-4H2,1H3,(H,15,16)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8086 kcal/mol

Physical Properties
Molecular Weight: 282.181 g/mol	logS: -3.77269	SlogP: 3.5219	Reactive groups: 0

Topological Properties
Globularity: 0.121584	Sterimol/B1: 2.07457	Sterimol/B2: 2.62826	Sterimol/B3: 4.21889
Sterimol/B4: 6.7715	Sterimol/L: 14.5311

Surface and Volume Properties
Accessible surface: 487.416	Positive charged surface: 132.516	Negative charged surface: 187.741	Volume: 244.25
Hydrophobic surface: 440.961	Hydrophilic surface: 46.455

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.