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MMsINC code: MMs03777070

Type: Neutral
Formula: C₉H₁₀BrNO₂

SMILES:

BrCc1ccc(cc1)C(N)C(O)=O

InChI:

InChI=1/C9H10BrNO2/c10-5-6-1-3-7(4-2-6)8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4264 kcal/mol

Physical Properties
Molecular Weight: 244.088 g/mol	logS: -2.11273	SlogP: 2.0278	Reactive groups: 1

Topological Properties
Globularity: 0.129152	Sterimol/B1: 2.37203	Sterimol/B2: 2.93327	Sterimol/B3: 3.69347
Sterimol/B4: 4.57273	Sterimol/L: 11.7594

Surface and Volume Properties
Accessible surface: 399.672	Positive charged surface: 197.449	Negative charged surface: 202.222	Volume: 189.75
Hydrophobic surface: 160.024	Hydrophilic surface: 239.648

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

MMs03777071
PUBCHEM-ZINC06512329