MMsINC Database Search


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MMsINC code: MMs00001338

Type: Neutral
Formula: C₁₁H₁₄BrNO₂

SMILES:

Brc1cc(ccc1CC)C(N)CC(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.9398 kcal/mol

Physical Properties
Molecular Weight: 272.142 g/mol	logS: -2.69364	SlogP: 2.58147	Reactive groups: 0

Topological Properties
Globularity: 0.117292	Sterimol/B1: 2.34289	Sterimol/B2: 3.12386	Sterimol/B3: 4.45907
Sterimol/B4: 5.11047	Sterimol/L: 13.8597

Surface and Volume Properties
Accessible surface: 441.449	Positive charged surface: 240.268	Negative charged surface: 201.181	Volume: 224.125
Hydrophobic surface: 278.21	Hydrophilic surface: 163.239

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.