MMsINC Database Search


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MMsINC code: MMs03566921

Type: Neutral
Formula: C₁₁H₁₄BrNO₂

SMILES:

Brc1cc(ccc1)CC(N)C(OCC)=O

InChI:

InChI=1/C11H14BrNO2/c1-2-15-11(14)10(13)7-8-4-3-5-9(12)6-8/h3-6,10H,2,7,13H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5612 kcal/mol

Physical Properties
Molecular Weight: 272.142 g/mol	logS: -2.93704	SlogP: 1.88197	Reactive groups: 0

Topological Properties
Globularity: 0.0450795	Sterimol/B1: 2.88764	Sterimol/B2: 3.11097	Sterimol/B3: 4.46735
Sterimol/B4: 5.13634	Sterimol/L: 14.3207

Surface and Volume Properties
Accessible surface: 467.558	Positive charged surface: 249.064	Negative charged surface: 218.495	Volume: 227.625
Hydrophobic surface: 365.799	Hydrophilic surface: 101.759

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.