MMsINC Database Search


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MMsINC code: MMs02662378

Type: Neutral
Formula: C₁₇H₁₈BrNO₂

SMILES:

Brc1ccc(cc1)C(NC(=O)C)c1cc(cc(C)c1O)C

InChI:

InChI=1/C17H18BrNO2/c1-10-8-11(2)17(21)15(9-10)16(19-12(3)20)13-4-6-14(18)7-5-13/h4-9,16,21H,1-3H3,(H,19,20)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9305 kcal/mol

Physical Properties
Molecular Weight: 348.24 g/mol	logS: -4.6691	SlogP: 4.09254	Reactive groups: 0

Topological Properties
Globularity: 0.380025	Sterimol/B1: 2.43363	Sterimol/B2: 5.26003	Sterimol/B3: 5.9578
Sterimol/B4: 6.52541	Sterimol/L: 12.9783

Surface and Volume Properties
Accessible surface: 563.434	Positive charged surface: 288.378	Negative charged surface: 275.056	Volume: 305.75
Hydrophobic surface: 495.744	Hydrophilic surface: 67.69

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.