MMsINC Database Search


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MMsINC code: MMs01419601

Type: Neutral
Formula: C₁₇H₁₇BrN₂O₃

SMILES:

Brc1cc(NC(=O)COC(=O)c2cc(N(C)C)ccc2)ccc1

InChI:

InChI=1/C17H17BrN2O3/c1-20(2)15-8-3-5-12(9-15)17(22)23-11-16(21)19-14-7-4-6-13(18)10-14/h3-10H,11H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6996 kcal/mol

Physical Properties
Molecular Weight: 377.238 g/mol	logS: -4.78084	SlogP: 3.3106	Reactive groups: 0

Topological Properties
Globularity: 0.0113642	Sterimol/B1: 2.87657	Sterimol/B2: 3.42992	Sterimol/B3: 4.13788
Sterimol/B4: 4.42839	Sterimol/L: 20.3766

Surface and Volume Properties
Accessible surface: 616.718	Positive charged surface: 357.089	Negative charged surface: 259.629	Volume: 319.125
Hydrophobic surface: 533.811	Hydrophilic surface: 82.907

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.