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ACROSORGANICS-ZINC01591295

MMsINC code: MMs00009671

Type: Ionized
Formula: C₄H₅F₃NO₂-

SMILES:

FC(F)(F)C(N)CC(=O)[O-]

InChI:

InChI=1/C4H6F3NO2/c5-4(6,7)2(8)1-3(9)10/h2H,1,8H2,(H,9,10)/p-1/t2-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.9246 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 156.083 g/mol	logS: -0.5031	SlogP: -0.5641	Reactive groups: 0

Topological Properties
Globularity: 0.199184	Sterimol/B1: 2.54593	Sterimol/B2: 2.57359	Sterimol/B3: 3.27838
Sterimol/B4: 4.29793	Sterimol/L: 8.95686

Surface and Volume Properties
Accessible surface: 276.991	Positive charged surface: 97.6523	Negative charged surface: 179.338	Volume: 107
Hydrophobic surface: 44.6841	Hydrophilic surface: 232.3069

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:

MMs00009670
ACROSORGANICS-ZINC01591295