MMsINC Database Search


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MMsINC code: MMs00044133

Type: Ionized
Formula: C₈H₅F₃NO₂-

SMILES:

FC(F)(F)c1cccc(N)c1C(=O)[O-]

InChI:

InChI=1/C8H6F3NO2/c9-8(10,11)4-2-1-3-5(12)6(4)7(13)14/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)=36.0028 kcal/mol

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

Topological Properties
Globularity: 0.0345578	Sterimol/B1: 2.56736	Sterimol/B2: 2.57152	Sterimol/B3: 2.60419
Sterimol/B4: 6.78401	Sterimol/L: 9.66646

Surface and Volume Properties
Accessible surface: 330.544	Positive charged surface: 123.51	Negative charged surface: 207.034	Volume: 151.625
Hydrophobic surface: 127.14	Hydrophilic surface: 203.404

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:

MMs00044132
APOLLO-ZINC00153907