MMsINC Database Search


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MMsINC code: MMs00057178

Type: Ionized
Formula: C₉H₅F₄O₂-

SMILES:

Fc1ccc(cc1CC(=O)[O-])C(F)(F)F

InChI:

InChI=1/C9H6F4O2/c10-7-2-1-6(9(11,12)13)3-5(7)4-8(14)15/h1-3H,4H2,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1854 kcal/mol

Physical Properties
Molecular Weight: 221.129 g/mol	logS: -3.02773	SlogP: 1.44837	Reactive groups: 0

Topological Properties
Globularity: 0.0913748	Sterimol/B1: 3.06344	Sterimol/B2: 3.21065	Sterimol/B3: 3.44185
Sterimol/B4: 5.29982	Sterimol/L: 10.4039

Surface and Volume Properties
Accessible surface: 357.884	Positive charged surface: 108.066	Negative charged surface: 249.818	Volume: 162.875
Hydrophobic surface: 172.193	Hydrophilic surface: 185.691

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:

MMs00057177
APOLLO-ZINC04265123