MMsINC Database Search


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MMsINC code: MMs02685435

Type: Neutral
Formula: C₁₇H₁₆BrNO₂

SMILES:

Brc1cc(\C=C\C(=O)NCc2ccccc2)c(OC)cc1

InChI:

InChI=1/C17H16BrNO2/c1-21-16-9-8-15(18)11-14(16)7-10-17(20)19-12-13-5-3-2-4-6-13/h2-11H,12H2,1H3,(H,19,20)/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.156 kcal/mol

Physical Properties
Molecular Weight: 346.224 g/mol	logS: -4.9455	SlogP: 4.0537	Reactive groups: 0

Topological Properties
Globularity: 0.0352666	Sterimol/B1: 2.57413	Sterimol/B2: 3.61782	Sterimol/B3: 3.61785
Sterimol/B4: 8.57655	Sterimol/L: 16.8472

Surface and Volume Properties
Accessible surface: 584.787	Positive charged surface: 306.43	Negative charged surface: 278.357	Volume: 302.5
Hydrophobic surface: 525.453	Hydrophilic surface: 59.334

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.