MMsINC Database Search


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MMsINC code: MMs02315542

Type: Ionized
Formula: C₉H₇BrNO₄-

SMILES:

BrCCOC(=O)c1ncccc1C(=O)[O-]

InChI:

InChI=1/C9H8BrNO4/c10-3-5-15-9(14)7-6(8(12)13)2-1-4-11-7/h1-2,4H,3,5H2,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.842 kcal/mol

Physical Properties
Molecular Weight: 273.062 g/mol	logS: -1.98477	SlogP: -0.0032	Reactive groups: 1

Topological Properties
Globularity: 0.0855857	Sterimol/B1: 3.38726	Sterimol/B2: 3.88467	Sterimol/B3: 4.21603
Sterimol/B4: 5.93579	Sterimol/L: 12.0339

Surface and Volume Properties
Accessible surface: 422.581	Positive charged surface: 196.884	Negative charged surface: 225.697	Volume: 201.125
Hydrophobic surface: 208.657	Hydrophilic surface: 213.924

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02315541
NCID-ZINC01681682