MMsINC Database Search


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MMsINC code: MMs01362308

Type: Neutral
Formula: C₁₁H₁₁BrN₂O₅

SMILES:

Brc1cc(cnc1)C(OCC(=O)NCC(OC)=O)=O

InChI:

InChI=1/C11H11BrN2O5/c1-18-10(16)5-14-9(15)6-19-11(17)7-2-8(12)4-13-3-7/h2-4H,5-6H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8953 kcal/mol

Physical Properties
Molecular Weight: 331.122 g/mol	logS: -2.1796	SlogP: 0.2901	Reactive groups: 1

Topological Properties
Globularity: 0.00720081	Sterimol/B1: 2.37597	Sterimol/B2: 2.37631	Sterimol/B3: 3.71528
Sterimol/B4: 3.7302	Sterimol/L: 19.426

Surface and Volume Properties
Accessible surface: 533.652	Positive charged surface: 326.03	Negative charged surface: 207.621	Volume: 253.625
Hydrophobic surface: 374.962	Hydrophilic surface: 158.69

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: no related molecules available.