MMsINC Database Search


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

APOLLO-ZINC01732026

MMsINC code: MMs00049923

Type: Ionized
Formula: C₇H₃BrFO₂-

SMILES:

Brc1c(cccc1F)C(=O)[O-]

InChI:

InChI=1/C7H4BrFO2/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3H,(H,10,11)/p-1

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.527 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 218.001 g/mol	logS: -3.0001	SlogP: 0.9517	Reactive groups: 0

Topological Properties
Globularity: 0.0354765	Sterimol/B1: 2.42965	Sterimol/B2: 2.69784	Sterimol/B3: 2.73746
Sterimol/B4: 6.27219	Sterimol/L: 9.29544

Surface and Volume Properties
Accessible surface: 322.791	Positive charged surface: 90.3472	Negative charged surface: 232.444	Volume: 145.5
Hydrophobic surface: 242.995	Hydrophilic surface: 79.796

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

MMs00049922
APOLLO-ZINC01732026