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MMsINC code: MMs03150728

Type: Neutral
Formula: C₁₃H₁₆BrNO₃

SMILES:

Brc1cc(ccc1)C(=O)NC(CC(C)C)C(O)=O

InChI:

InChI=1/C13H16BrNO3/c1-8(2)6-11(13(17)18)15-12(16)9-4-3-5-10(14)7-9/h3-5,7-8,11H,6H2,1-2H3,(H,15,16)(H,17,18)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3951 kcal/mol

Physical Properties
Molecular Weight: 314.179 g/mol	logS: -4.17666	SlogP: 2.6782	Reactive groups: 0

Topological Properties
Globularity: 0.147021	Sterimol/B1: 2.08658	Sterimol/B2: 3.89669	Sterimol/B3: 6.06486
Sterimol/B4: 6.14589	Sterimol/L: 13.189

Surface and Volume Properties
Accessible surface: 513.086	Positive charged surface: 251.024	Negative charged surface: 262.062	Volume: 261.5
Hydrophobic surface: 358.23	Hydrophilic surface: 154.856

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

MMs03150729
PUBCHEM-ZINC04668750