MMsINC Database Search


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MMsINC code: MMs00112011

Type: Neutral
Formula: C₁₀H₁₂BrNO

SMILES:

Brc1ccc(cc1)C(NC(=O)C)C

InChI:

InChI=1/C10H12BrNO/c1-7(12-8(2)13)9-3-5-10(11)6-4-9/h3-7H,1-2H3,(H,12,13)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.301 kcal/mol

Physical Properties
Molecular Weight: 242.116 g/mol	logS: -2.95597	SlogP: 2.7417	Reactive groups: 0

Topological Properties
Globularity: 0.136187	Sterimol/B1: 2.29664	Sterimol/B2: 2.35441	Sterimol/B3: 4.25571
Sterimol/B4: 5.42615	Sterimol/L: 13.4344

Surface and Volume Properties
Accessible surface: 426.382	Positive charged surface: 198.162	Negative charged surface: 228.219	Volume: 201.625
Hydrophobic surface: 360.246	Hydrophilic surface: 66.136

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.