MMsINC Database Search


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MMsINC code: MMs00049518

Type: Ionized
Formula: C₅H₇F₃NO₂-

SMILES:

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

InChI:

InChI=1/C5H8F3NO2/c1-2(5(6,7)8)3(9)4(10)11/h2-3H,9H2,1H3,(H,10,11)/p-1/t2-,3+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0189 kcal/mol

Physical Properties
Molecular Weight: 170.11 g/mol	logS: -1.02472	SlogP: -0.3181	Reactive groups: 0

Topological Properties
Globularity: 0.243372	Sterimol/B1: 2.42314	Sterimol/B2: 2.93914	Sterimol/B3: 3.00214
Sterimol/B4: 5.19214	Sterimol/L: 8.36456

Surface and Volume Properties
Accessible surface: 302.176	Positive charged surface: 126.299	Negative charged surface: 175.876	Volume: 126.5
Hydrophobic surface: 69.6671	Hydrophilic surface: 232.5089

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs00049517
APOLLO-ZINC01580831