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MMsINC code: MMs03039193

Type: Neutral
Formula: C₉H₁₀BrNO₂

SMILES:

Brc1ccc(cc1)C(N)(C(O)=O)C

InChI:

InChI=1/C9H10BrNO2/c1-9(11,8(12)13)6-2-4-7(10)5-3-6/h2-5H,11H2,1H3,(H,12,13)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.781 kcal/mol

Physical Properties
Molecular Weight: 244.088 g/mol	logS: -2.46324	SlogP: 2.0191	Reactive groups: 0

Topological Properties
Globularity: 0.178184	Sterimol/B1: 2.27204	Sterimol/B2: 2.46293	Sterimol/B3: 4.65232
Sterimol/B4: 5.04601	Sterimol/L: 11.9522

Surface and Volume Properties
Accessible surface: 386.489	Positive charged surface: 174.895	Negative charged surface: 211.594	Volume: 188.5
Hydrophobic surface: 247.183	Hydrophilic surface: 139.306

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

MMs03039194
PUBCHEM-ZINC03677078