MMsINC Database Search


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MMsINC code: MMs01481112

Type: Neutral
Formula: C₁₆H₁₄F₃NO₃

SMILES:

FC(F)(F)CNC(=O)COC(=O)Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C16H14F3NO3/c17-16(18,19)10-20-14(21)9-23-15(22)8-12-6-3-5-11-4-1-2-7-13(11)12/h1-7H,8-10H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.134 kcal/mol

Physical Properties
Molecular Weight: 325.286 g/mol	logS: -4.96152	SlogP: 3.02387	Reactive groups: 1

Topological Properties
Globularity: 0.0462777	Sterimol/B1: 2.53395	Sterimol/B2: 2.91158	Sterimol/B3: 3.78428
Sterimol/B4: 7.20222	Sterimol/L: 17.3927

Surface and Volume Properties
Accessible surface: 564.191	Positive charged surface: 277.915	Negative charged surface: 277.434	Volume: 277.5
Hydrophobic surface: 369.613	Hydrophilic surface: 194.578

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