MMsINC Database Search


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

APOLLO-ZINC00330875

MMsINC code: MMs00048689

Type: Ionized
Formula: C₆H₃BrNO₂-

SMILES:

Brc1ccc(nc1)C(=O)[O-]

InChI:

InChI=1/C6H4BrNO2/c7-4-1-2-5(6(9)10)8-3-4/h1-3H,(H,9,10)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1197 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 200.999 g/mol	logS: -1.5999	SlogP: 0.2076	Reactive groups: 0

Topological Properties
Globularity: 1.78656e-08	Sterimol/B1: 2.16535	Sterimol/B2: 2.16665	Sterimol/B3: 2.45756
Sterimol/B4: 4.81186	Sterimol/L: 10.7753

Surface and Volume Properties
Accessible surface: 317.836	Positive charged surface: 109.087	Negative charged surface: 208.75	Volume: 136.625
Hydrophobic surface: 210.692	Hydrophilic surface: 107.144

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00048688
APOLLO-ZINC00330875