MMsINC Database Search


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MMsINC code: MMs00829775

Type: Neutral
Formula: C₉H₈BrNO₃

SMILES:

Brc1ccccc1C(=O)NCC(O)=O

InChI:

InChI=1/C9H8BrNO3/c10-7-4-2-1-3-6(7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.938 kcal/mol

Physical Properties
Molecular Weight: 258.071 g/mol	logS: -2.61724	SlogP: 1.2635	Reactive groups: 0

Topological Properties
Globularity: 0.00792975	Sterimol/B1: 2.37393	Sterimol/B2: 2.37616	Sterimol/B3: 2.55532
Sterimol/B4: 6.79589	Sterimol/L: 13.0652

Surface and Volume Properties
Accessible surface: 406.772	Positive charged surface: 190.525	Negative charged surface: 216.246	Volume: 190.25
Hydrophobic surface: 269.834	Hydrophilic surface: 136.938

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

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

MMs00829776
CHEMDIV-ZINC00043545