MMsINC Database Search


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MMsINC code: MMs00998658

Type: Neutral
Formula: C₁₇H₁₆BrNO₂

SMILES:

Brc1ccc(NC(=O)CCC(=O)c2ccccc2)cc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3566 kcal/mol

Physical Properties
Molecular Weight: 346.224 g/mol	logS: -4.70092	SlogP: 4.35912	Reactive groups: 0

Topological Properties
Globularity: 0.0182699	Sterimol/B1: 2.16942	Sterimol/B2: 3.1747	Sterimol/B3: 3.70639
Sterimol/B4: 5.15875	Sterimol/L: 18.4105

Surface and Volume Properties
Accessible surface: 566.625	Positive charged surface: 289.751	Negative charged surface: 276.874	Volume: 297.375
Hydrophobic surface: 491.859	Hydrophilic surface: 74.766

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.