MMsINC Database Search


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MMsINC code: MMs02859673

Type: Neutral
Formula: C₁₁H₁₄BrNO₂

SMILES:

Brc1cc(C(=O)NC(C)C)c(O)c(c1)C

InChI:

InChI=1/C11H14BrNO2/c1-6(2)13-11(15)9-5-8(12)4-7(3)10(9)14/h4-6,14H,1-3H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6934 kcal/mol

Physical Properties
Molecular Weight: 272.142 g/mol	logS: -3.07434	SlogP: 2.60132	Reactive groups: 0

Topological Properties
Globularity: 0.053212	Sterimol/B1: 2.91776	Sterimol/B2: 3.02526	Sterimol/B3: 3.44931
Sterimol/B4: 7.00732	Sterimol/L: 13.1833

Surface and Volume Properties
Accessible surface: 458.925	Positive charged surface: 245.945	Negative charged surface: 212.98	Volume: 226.25
Hydrophobic surface: 352.659	Hydrophilic surface: 106.266

Pharmacophoric Properties
Hydrogen bond donors: 2	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.