MMsINC Database Search


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MMsINC code: MMs01309625

Type: Neutral
Formula: C₁₈H₁₈BrNO₂

SMILES:

Brc1cc(C(=O)c2ccccc2)c(NC(=O)C(C)(C)C)cc1

InChI:

InChI=1/C18H18BrNO2/c1-18(2,3)17(22)20-15-10-9-13(19)11-14(15)16(21)12-7-5-4-6-8-12/h4-11H,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4994 kcal/mol

Physical Properties
Molecular Weight: 360.251 g/mol	logS: -5.36284	SlogP: 4.6647	Reactive groups: 0

Topological Properties
Globularity: 0.219676	Sterimol/B1: 3.30865	Sterimol/B2: 5.09491	Sterimol/B3: 6.40872
Sterimol/B4: 6.45049	Sterimol/L: 12.5891

Surface and Volume Properties
Accessible surface: 548.068	Positive charged surface: 265.495	Negative charged surface: 282.573	Volume: 314.25
Hydrophobic surface: 454.181	Hydrophilic surface: 93.887

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.