MMsINC Database Search


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MMsINC code: MMs02525217

Type: Neutral
Formula: C₁₁H₁₄BrNO₂

SMILES:

Brc1ccc(cc1)CC(=O)NCCOC

InChI:

InChI=1/C11H14BrNO2/c1-15-7-6-13-11(14)8-9-2-4-10(12)5-3-9/h2-5H,6-8H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5641 kcal/mol

Physical Properties
Molecular Weight: 272.142 g/mol	logS: -2.82551	SlogP: 1.75417	Reactive groups: 0

Topological Properties
Globularity: 0.0573517	Sterimol/B1: 2.8717	Sterimol/B2: 3.02818	Sterimol/B3: 3.60989
Sterimol/B4: 4.20073	Sterimol/L: 16.4813

Surface and Volume Properties
Accessible surface: 481.044	Positive charged surface: 300.98	Negative charged surface: 180.064	Volume: 227.875
Hydrophobic surface: 431.662	Hydrophilic surface: 49.382

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.