MMsINC Database Search


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MMsINC code: MMs02548415

Type: Ionized
Formula: C₈H₅BrFO₃-

SMILES:

Brc1cc(F)c(cc1)C(O)C(=O)[O-]

InChI:

InChI=1/C8H6BrFO3/c9-4-1-2-5(6(10)3-4)7(11)8(12)13/h1-3,7,11H,(H,12,13)/p-1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9168 kcal/mol

Physical Properties
Molecular Weight: 248.027 g/mol	logS: -2.79756	SlogP: 0.467	Reactive groups: 0

Topological Properties
Globularity: 0.101779	Sterimol/B1: 2.49678	Sterimol/B2: 3.18676	Sterimol/B3: 3.67098
Sterimol/B4: 5.32353	Sterimol/L: 11.7084

Surface and Volume Properties
Accessible surface: 362.187	Positive charged surface: 114.599	Negative charged surface: 247.588	Volume: 169.375
Hydrophobic surface: 241.448	Hydrophilic surface: 120.739

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

MMs02548414
OAKWOOD-ZINC04241752