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MMsINC code: MMs00833514

Type: Neutral
Formula: C₁₂H₁₄BrNO₃

SMILES:

Brc1ccccc1C(=O)NC(C(C)C)C(O)=O

InChI:

InChI=1/C12H14BrNO3/c1-7(2)10(12(16)17)14-11(15)8-5-3-4-6-9(8)13/h3-7,10H,1-2H3,(H,14,15)(H,16,17)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6987 kcal/mol

Physical Properties
Molecular Weight: 300.152 g/mol	logS: -3.34799	SlogP: 2.2881	Reactive groups: 0

Topological Properties
Globularity: 0.132125	Sterimol/B1: 2.30646	Sterimol/B2: 4.06331	Sterimol/B3: 4.98821
Sterimol/B4: 5.17828	Sterimol/L: 12.7525

Surface and Volume Properties
Accessible surface: 451.845	Positive charged surface: 230.598	Negative charged surface: 221.247	Volume: 243
Hydrophobic surface: 319.896	Hydrophilic surface: 131.949

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

MMs00833515
CHEMDIV-ZINC00114217