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MMsINC code: MMs00488774

Type: Neutral
Formula: C₁₂H₁₄BrNO₃

SMILES:

Brc1cc(C)c(NC(=O)CCCC(O)=O)cc1

InChI:

InChI=1/C12H14BrNO3/c1-8-7-9(13)5-6-10(8)14-11(15)3-2-4-12(16)17/h5-7H,2-4H2,1H3,(H,14,15)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0613 kcal/mol

Physical Properties
Molecular Weight: 300.152 g/mol	logS: -2.79928	SlogP: 2.95092	Reactive groups: 0

Topological Properties
Globularity: 0.0210177	Sterimol/B1: 1.969	Sterimol/B2: 2.45176	Sterimol/B3: 3.00637
Sterimol/B4: 6.81974	Sterimol/L: 16.7916

Surface and Volume Properties
Accessible surface: 493.556	Positive charged surface: 260.315	Negative charged surface: 233.242	Volume: 244.5
Hydrophobic surface: 363.591	Hydrophilic surface: 129.965

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

MMs00488775
CHEMBLOCK-ZINC00050448