MMsINC Database Search


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MMsINC code: MMs00053854

Type: Ionized
Formula: C₈H₅F₃NO₂-

SMILES:

FC(F)(F)c1cc(cc(N)c1)C(=O)[O-]

InChI:

InChI=1/C8H6F3NO2/c9-8(10,11)5-1-4(7(13)14)2-6(12)3-5/h1-3H,12H2,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2682 kcal/mol

Physical Properties
Molecular Weight: 204.127 g/mol	logS: -2.39216	SlogP: 0.9626	Reactive groups: 0

Topological Properties
Globularity: 0.0305821	Sterimol/B1: 2.17182	Sterimol/B2: 2.76913	Sterimol/B3: 4.04665
Sterimol/B4: 5.95552	Sterimol/L: 9.81558

Surface and Volume Properties
Accessible surface: 348.425	Positive charged surface: 119.565	Negative charged surface: 228.86	Volume: 152.125
Hydrophobic surface: 94.8144	Hydrophilic surface: 253.6106

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

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Parent related molecule:

MMs00053853
APOLLO-ZINC02560307