MMsINC Database Search


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MMsINC code: MMs01898932

Type: Ionized
Formula: C₁₇H₁₁BrNO₅-

SMILES:

Brc1ccccc1C(=O)N\C(=C/c1cc2OCOc2cc1)\C(=O)[O-]

InChI:

InChI=1/C17H12BrNO5/c18-12-4-2-1-3-11(12)16(20)19-13(17(21)22)7-10-5-6-14-15(8-10)24-9-23-14/h1-8H,9H2,(H,19,20)(H,21,22)/p-1/b13-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7728 kcal/mol

Physical Properties
Molecular Weight: 389.181 g/mol	logS: -5.17206	SlogP: 1.6986	Reactive groups: 0

Topological Properties
Globularity: 0.0616035	Sterimol/B1: 2.34484	Sterimol/B2: 3.57017	Sterimol/B3: 4.75578
Sterimol/B4: 5.87502	Sterimol/L: 17.4443

Surface and Volume Properties
Accessible surface: 573.658	Positive charged surface: 260.713	Negative charged surface: 312.945	Volume: 305
Hydrophobic surface: 420.847	Hydrophilic surface: 152.811

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01898931
IBS-ZINC04823398