MMsINC Database Search


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MMsINC code: MMs01653512

Type: Neutral
Formula: C₂₀H₁₇F₃N₂O₄

SMILES:

Fc1c(F)c(F)ccc1NC(=O)CN(C(=O)\C=C\c1ccc(cc1)C(OC)=O)C

InChI:

InChI=1/C20H17F3N2O4/c1-25(11-16(26)24-15-9-8-14(21)18(22)19(15)23)17(27)10-5-12-3-6-13(7-4-12)20(28)29-2/h3-10H,11H2,1-2H3,(H,24,26)/b10-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.556 kcal/mol

Physical Properties
Molecular Weight: 406.36 g/mol	logS: -5.19394	SlogP: 3.0008	Reactive groups: 0

Topological Properties
Globularity: 0.0533932	Sterimol/B1: 2.50051	Sterimol/B2: 2.79419	Sterimol/B3: 5.80606
Sterimol/B4: 7.11964	Sterimol/L: 21.7084

Surface and Volume Properties
Accessible surface: 668.71	Positive charged surface: 387.601	Negative charged surface: 281.109	Volume: 350.5
Hydrophobic surface: 560.271	Hydrophilic surface: 108.439

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.