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MMsINC code: MMs00558365

Type: Tautomer
Formula: C₁₆H₁₉BrN₂O₄

SMILES:

Brc1ccc(cc1)C\1N(CCNCCO)C(=O)C(=O)/C/1=C(\O)/C

InChI:

InChI=1/C16H19BrN2O4/c1-10(21)13-14(11-2-4-12(17)5-3-11)19(16(23)15(13)22)8-6-18-7-9-20/h2-5,14,18,20-21H,6-9H2,1H3/b13-10+/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5796 kcal/mol

Physical Properties
Molecular Weight: 383.242 g/mol	logS: -2.75685	SlogP: 1.4109	Reactive groups: 1

Topological Properties
Globularity: 0.121041	Sterimol/B1: 2.47307	Sterimol/B2: 3.1792	Sterimol/B3: 4.49419
Sterimol/B4: 10.0081	Sterimol/L: 15.2567

Surface and Volume Properties
Accessible surface: 592.651	Positive charged surface: 327.141	Negative charged surface: 265.51	Volume: 317.375
Hydrophobic surface: 428.515	Hydrophilic surface: 164.136

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs00558362
CHEMBLOCK-ZINC04576458