MMsINC Database Search


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MMsINC code: MMs00053143

Type: Ionized
Formula: C₇H₃F₃NO₂-

SMILES:

Fc1c(N)c(F)c(F)cc1C(=O)[O-]

InChI:

InChI=1/C7H4F3NO2/c8-3-1-2(7(12)13)4(9)6(11)5(3)10/h1H,11H2,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2568 kcal/mol

Physical Properties
Molecular Weight: 190.1 g/mol	logS: -2.22055	SlogP: 0.0496	Reactive groups: 0

Topological Properties
Globularity: 0.00586105	Sterimol/B1: 2.21388	Sterimol/B2: 2.25077	Sterimol/B3: 3.45894
Sterimol/B4: 5.06441	Sterimol/L: 9.96005

Surface and Volume Properties
Accessible surface: 313.028	Positive charged surface: 128.567	Negative charged surface: 184.461	Volume: 134.625
Hydrophobic surface: 168.144	Hydrophilic surface: 144.884

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00053142
APOLLO-ZINC02555151