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MMsINC code: MMs02312593

Type: Neutral
Formula: C₁₃H₁₆BrNO₃

SMILES:

BrC(CC(NC(=O)c1ccccc1)CC)C(O)=O

InChI:

InChI=1/C13H16BrNO3/c1-2-10(8-11(14)13(17)18)15-12(16)9-6-4-3-5-7-9/h3-7,10-11H,2,8H2,1H3,(H,15,16)(H,17,18)/t10-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4278 kcal/mol

Physical Properties
Molecular Weight: 314.179 g/mol	logS: -3.35113	SlogP: 2.8531	Reactive groups: 0

Topological Properties
Globularity: 0.106291	Sterimol/B1: 2.38019	Sterimol/B2: 2.95444	Sterimol/B3: 5.06128
Sterimol/B4: 8.55886	Sterimol/L: 13.5509

Surface and Volume Properties
Accessible surface: 498.256	Positive charged surface: 248.961	Negative charged surface: 249.294	Volume: 261
Hydrophobic surface: 296.81	Hydrophilic surface: 201.446

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02312594
NCID-ZINC01677607