MMsINC Database Search


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MMsINC code: MMs02202498

Type: Neutral
Formula: C₁₉H₁₆BrNO₂

SMILES:

Brc1cc(ccc1)C=1OC(=O)/C(/N=1)=C/c1ccc(cc1)C(C)C

InChI:

InChI=1/C19H16BrNO2/c1-12(2)14-8-6-13(7-9-14)10-17-19(22)23-18(21-17)15-4-3-5-16(20)11-15/h3-12H,1-2H3/b17-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.569 kcal/mol

Physical Properties
Molecular Weight: 370.246 g/mol	logS: -7.65176	SlogP: 4.917	Reactive groups: 0

Topological Properties
Globularity: 0.0294664	Sterimol/B1: 2.34073	Sterimol/B2: 4.90122	Sterimol/B3: 5.21083
Sterimol/B4: 7.32644	Sterimol/L: 16.0891

Surface and Volume Properties
Accessible surface: 588.981	Positive charged surface: 281.024	Negative charged surface: 307.957	Volume: 320.75
Hydrophobic surface: 467.698	Hydrophilic surface: 121.283

Pharmacophoric Properties
Hydrogen bond donors: 0	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.