MMsINC Database Search


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MMsINC code: MMs00051994

Type: Ionized
Formula: C₁₀H₁₀F₂NO₃-

SMILES:

FC(F)(C(N)C(=O)[O-])c1ccc(OC)cc1

InChI:

InChI=1/C10H11F2NO3/c1-16-7-4-2-6(3-5-7)10(11,12)8(13)9(14)15/h2-5,8H,13H2,1H3,(H,14,15)/p-1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1971 kcal/mol

Physical Properties
Molecular Weight: 230.19 g/mol	logS: -2.05981	SlogP: 0.1757	Reactive groups: 1

Topological Properties
Globularity: 0.0706804	Sterimol/B1: 2.94982	Sterimol/B2: 3.55392	Sterimol/B3: 3.56791
Sterimol/B4: 4.26041	Sterimol/L: 13.7643

Surface and Volume Properties
Accessible surface: 405.292	Positive charged surface: 222.06	Negative charged surface: 183.232	Volume: 192
Hydrophobic surface: 225.423	Hydrophilic surface: 179.869

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00051993
APOLLO-ZINC02386426