MMsINC Database Search


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MMsINC code: MMs01484358

Type: Neutral
Formula: C₁₇H₁₇BrN₂O₄

SMILES:

Brc1cc(C(OCC(=O)Nc2ccc(N(C)C)cc2)=O)c(O)cc1

InChI:

InChI=1/C17H17BrN2O4/c1-20(2)13-6-4-12(5-7-13)19-16(22)10-24-17(23)14-9-11(18)3-8-15(14)21/h3-9,21H,10H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.497 kcal/mol

Physical Properties
Molecular Weight: 393.237 g/mol	logS: -4.41889	SlogP: 3.0162	Reactive groups: 0

Topological Properties
Globularity: 0.0154968	Sterimol/B1: 2.297	Sterimol/B2: 3.6546	Sterimol/B3: 4.16373
Sterimol/B4: 6.30598	Sterimol/L: 19.2821

Surface and Volume Properties
Accessible surface: 622.368	Positive charged surface: 373.813	Negative charged surface: 248.555	Volume: 327.875
Hydrophobic surface: 499.464	Hydrophilic surface: 122.904

Pharmacophoric Properties
Hydrogen bond donors: 2	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.