MMsINC Database Search


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MMsINC code: MMs02145766

Type: Neutral
Formula: C₁₃H₁₀F₃NO₃

SMILES:

FC(F)(F)c1nc2c(cc(cc2)C(OCC)=O)c(O)c1

InChI:

InChI=1/C13H10F3NO3/c1-2-20-12(19)7-3-4-9-8(5-7)10(18)6-11(17-9)13(14,15)16/h3-6H,2H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9668 kcal/mol

Physical Properties
Molecular Weight: 285.221 g/mol	logS: -3.52988	SlogP: 3.4474	Reactive groups: 0

Topological Properties
Globularity: 0.0142452	Sterimol/B1: 2.45916	Sterimol/B2: 2.78464	Sterimol/B3: 3.51976
Sterimol/B4: 5.30341	Sterimol/L: 15.9252

Surface and Volume Properties
Accessible surface: 484.788	Positive charged surface: 241.389	Negative charged surface: 237.716	Volume: 230.75
Hydrophobic surface: 253.294	Hydrophilic surface: 231.494

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.