MMsINC Database Search


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MMsINC code: MMs01975596

Type: Neutral
Formula: C₁₆H₁₄BrNO₂

SMILES:

Brc1ccc(cc1)C(=O)CNC(=O)c1ccc(cc1)C

InChI:

InChI=1/C16H14BrNO2/c1-11-2-4-13(5-3-11)16(20)18-10-15(19)12-6-8-14(17)9-7-12/h2-9H,10H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4536 kcal/mol

Physical Properties
Molecular Weight: 332.197 g/mol	logS: -5.19457	SlogP: 3.37022	Reactive groups: 0

Topological Properties
Globularity: 0.0045382	Sterimol/B1: 2.37833	Sterimol/B2: 2.51215	Sterimol/B3: 3.23199
Sterimol/B4: 4.80605	Sterimol/L: 19.1356

Surface and Volume Properties
Accessible surface: 549.398	Positive charged surface: 248.976	Negative charged surface: 300.421	Volume: 283
Hydrophobic surface: 471.024	Hydrophilic surface: 78.374

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.