MMsINC Database Search


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MMsINC code: MMs03125271

Type: Neutral
Formula: C₁₁H₁₆BrNO₃

SMILES:

Brc1ccc(cc1)CNC(CO)(CO)CO

InChI:

InChI=1/C11H16BrNO3/c12-10-3-1-9(2-4-10)5-13-11(6-14,7-15)8-16/h1-4,13-16H,5-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6719 kcal/mol

Physical Properties
Molecular Weight: 290.157 g/mol	logS: -1.60815	SlogP: 0.5208	Reactive groups: 0

Topological Properties
Globularity: 0.111752	Sterimol/B1: 2.98642	Sterimol/B2: 3.33457	Sterimol/B3: 3.62527
Sterimol/B4: 5.76952	Sterimol/L: 14.5104

Surface and Volume Properties
Accessible surface: 473.782	Positive charged surface: 286.07	Negative charged surface: 187.713	Volume: 237.875
Hydrophobic surface: 331.256	Hydrophilic surface: 142.526

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs03125272
PUBCHEM-ZINC04480777