MMsINC Database Search


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MMsINC code: MMs01829531

Type: Neutral
Formula: C₁₇H₁₄F₃NO₄

SMILES:

FC(F)(F)C(O)(C(OC)=O)c1ccc(NC(=O)c2ccccc2)cc1

InChI:

InChI=1/C17H14F3NO4/c1-25-15(23)16(24,17(18,19)20)12-7-9-13(10-8-12)21-14(22)11-5-3-2-4-6-11/h2-10,24H,1H3,(H,21,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.24 kcal/mol

Physical Properties
Molecular Weight: 353.296 g/mol	logS: -4.61705	SlogP: 3.5932	Reactive groups: 1

Topological Properties
Globularity: 0.0727356	Sterimol/B1: 2.05386	Sterimol/B2: 2.70828	Sterimol/B3: 5.05443
Sterimol/B4: 5.90787	Sterimol/L: 17.9032

Surface and Volume Properties
Accessible surface: 560.421	Positive charged surface: 292.496	Negative charged surface: 267.925	Volume: 294.25
Hydrophobic surface: 382.405	Hydrophilic surface: 178.016

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.