MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00201667

Type: Tautomer
Formula: C₁₅H₁₄BrNO₅

SMILES:

BrCCN1C(\C(=C(\O)/C)\C(=O)C1=O)c1cc2OCOc2cc1

InChI:

InChI=1/C15H14BrNO5/c1-8(18)12-13(17(5-4-16)15(20)14(12)19)9-2-3-10-11(6-9)22-7-21-10/h2-3,6,13,18H,4-5,7H2,1H3/b12-8+/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5813 kcal/mol

Physical Properties
Molecular Weight: 368.183 g/mol	logS: -3.15069	SlogP: 2.1901	Reactive groups: 1

Topological Properties
Globularity: 0.162264	Sterimol/B1: 2.38502	Sterimol/B2: 3.4702	Sterimol/B3: 3.93664
Sterimol/B4: 10.4055	Sterimol/L: 12.7852

Surface and Volume Properties
Accessible surface: 518.557	Positive charged surface: 280.956	Negative charged surface: 237.601	Volume: 285.625
Hydrophobic surface: 263.975	Hydrophilic surface: 254.582

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs00201665
ASINEX-ZINC00870919