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MMsINC code: MMs00001245

Type: Neutral
Formula: C₁₀H₁₂BrNO₄

SMILES:

Brc1cc(OC)c(OC)cc1C(N)C(O)=O

InChI:

InChI=1/C10H12BrNO4/c1-15-7-3-5(9(12)10(13)14)6(11)4-8(7)16-2/h3-4,9H,12H2,1-2H3,(H,13,14)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1337 kcal/mol

Physical Properties
Molecular Weight: 290.113 g/mol	logS: -2.23679	SlogP: 1.6462	Reactive groups: 0

Topological Properties
Globularity: 0.0967514	Sterimol/B1: 2.42021	Sterimol/B2: 3.0257	Sterimol/B3: 3.39593
Sterimol/B4: 8.75493	Sterimol/L: 11.8552

Surface and Volume Properties
Accessible surface: 446.394	Positive charged surface: 288.048	Negative charged surface: 158.346	Volume: 221.5
Hydrophobic surface: 296.776	Hydrophilic surface: 149.618

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00001246
ACDBLOCKS-ZINC03676794