MMsINC Database Search


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MMsINC code: MMs00112014

Type: Neutral
Formula: C₁₁H₁₄BrNO

SMILES:

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

InChI:

InChI=1/C11H14BrNO/c1-3-11(14)13-8(2)9-4-6-10(12)7-5-9/h4-8H,3H2,1-2H3,(H,13,14)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.5174 kcal/mol

Physical Properties
Molecular Weight: 256.143 g/mol	logS: -3.15774	SlogP: 3.1318	Reactive groups: 0

Topological Properties
Globularity: 0.10858	Sterimol/B1: 2.70464	Sterimol/B2: 3.39267	Sterimol/B3: 4.19238
Sterimol/B4: 4.5371	Sterimol/L: 14.6574

Surface and Volume Properties
Accessible surface: 451.402	Positive charged surface: 234.088	Negative charged surface: 217.314	Volume: 219
Hydrophobic surface: 374.948	Hydrophilic surface: 76.454

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.