MMsINC Database Search


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MMsINC code: MMs01327354

Type: Neutral
Formula: C₁₇H₁₆BrNO₄

SMILES:

Brc1ccc(OCC(OCC(=O)NCc2ccccc2)=O)cc1

InChI:

InChI=1/C17H16BrNO4/c18-14-6-8-15(9-7-14)22-12-17(21)23-11-16(20)19-10-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4739 kcal/mol

Physical Properties
Molecular Weight: 378.222 g/mol	logS: -4.87429	SlogP: 2.9539	Reactive groups: 1

Topological Properties
Globularity: 0.0234444	Sterimol/B1: 3.23126	Sterimol/B2: 3.61712	Sterimol/B3: 3.61919
Sterimol/B4: 4.5438	Sterimol/L: 22.3528

Surface and Volume Properties
Accessible surface: 633.582	Positive charged surface: 324.855	Negative charged surface: 308.727	Volume: 315.25
Hydrophobic surface: 524.701	Hydrophilic surface: 108.881

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