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MMsINC code: MMs02323631

Type: Neutral
Formula: C₁₁H₁₂BrNO₃

SMILES:

BrCC(NC(=O)Cc1ccccc1)C(O)=O

InChI:

InChI=1/C11H12BrNO3/c12-7-9(11(15)16)13-10(14)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,14)(H,15,16)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0265 kcal/mol

Physical Properties
Molecular Weight: 286.125 g/mol	logS: -2.68185	SlogP: 1.19337	Reactive groups: 1

Topological Properties
Globularity: 0.0780156	Sterimol/B1: 2.28444	Sterimol/B2: 3.91507	Sterimol/B3: 4.17296
Sterimol/B4: 4.53992	Sterimol/L: 14.1396

Surface and Volume Properties
Accessible surface: 450.314	Positive charged surface: 242.505	Negative charged surface: 207.81	Volume: 226.125
Hydrophobic surface: 263.856	Hydrophilic surface: 186.458

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

MMs02323632
NCID-ZINC01691602