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MMsINC code: MMs00558373

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7274 kcal/mol

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

Topological Properties
Globularity: 0.105756	Sterimol/B1: 2.71096	Sterimol/B2: 4.55423	Sterimol/B3: 5.89641
Sterimol/B4: 6.4798	Sterimol/L: 14.974

Surface and Volume Properties
Accessible surface: 564.566	Positive charged surface: 312.986	Negative charged surface: 251.58	Volume: 313.875
Hydrophobic surface: 378.836	Hydrophilic surface: 185.73

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:

MMs00558370
CHEMBLOCK-ZINC04576459