MMsINC Database Search


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MMsINC code: MMs00433484

Type: Neutral
Formula: C₁₀H₁₂BrNO₂

SMILES:

BrCCOc1ccc(NC(=O)C)cc1

InChI:

InChI=1/C10H12BrNO2/c1-8(13)12-9-2-4-10(5-3-9)14-7-6-11/h2-5H,6-7H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6734 kcal/mol

Physical Properties
Molecular Weight: 258.115 g/mol	logS: -2.73824	SlogP: 2.4187	Reactive groups: 1

Topological Properties
Globularity: 0.0266236	Sterimol/B1: 2.37037	Sterimol/B2: 3.65716	Sterimol/B3: 3.79063
Sterimol/B4: 4.01799	Sterimol/L: 14.8398

Surface and Volume Properties
Accessible surface: 443.645	Positive charged surface: 239.666	Negative charged surface: 203.979	Volume: 208.375
Hydrophobic surface: 296.747	Hydrophilic surface: 146.898

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.