MMsINC Database Search


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MMsINC code: MMs02976793

Type: Neutral
Formula: C₁₇H₁₆BrNO₂

SMILES:

Brc1ccc(cc1)C(=O)CC(Nc1ccc(OC)cc1)=C

InChI:

InChI=1/C17H16BrNO2/c1-12(19-15-7-9-16(21-2)10-8-15)11-17(20)13-3-5-14(18)6-4-13/h3-10,19H,1,11H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7892 kcal/mol

Physical Properties
Molecular Weight: 346.224 g/mol	logS: -4.86506	SlogP: 4.6563	Reactive groups: 1

Topological Properties
Globularity: 0.11484	Sterimol/B1: 3.0251	Sterimol/B2: 3.65529	Sterimol/B3: 4.26848
Sterimol/B4: 8.03512	Sterimol/L: 15.7749

Surface and Volume Properties
Accessible surface: 567.279	Positive charged surface: 298.43	Negative charged surface: 268.849	Volume: 300.875
Hydrophobic surface: 483.66	Hydrophilic surface: 83.619

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.