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MMsINC code: MMs00793705

Type: Neutral
Formula: C₁₀H₁₀BrNO₃

SMILES:

Brc1cc(C(O)=O)c(NC(=O)CC)cc1

InChI:

InChI=1/C10H10BrNO3/c1-2-9(13)12-8-4-3-6(11)5-7(8)10(14)15/h3-5H,2H2,1H3,(H,12,13)(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4219 kcal/mol

Physical Properties
Molecular Weight: 272.098 g/mol	logS: -2.85589	SlogP: 2.4958	Reactive groups: 0

Topological Properties
Globularity: 0.0253643	Sterimol/B1: 2.55261	Sterimol/B2: 3.03798	Sterimol/B3: 4.43225
Sterimol/B4: 5.33862	Sterimol/L: 13.4957

Surface and Volume Properties
Accessible surface: 434.926	Positive charged surface: 220.436	Negative charged surface: 214.49	Volume: 207.5
Hydrophobic surface: 293.867	Hydrophilic surface: 141.059

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

MMs00793706
CHEMBRIDGE-ZINC04823084