MMsINC Database Search


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MMsINC code: MMs01321671

Type: Neutral
Formula: C₁₇H₁₅F₃N₂O₅

SMILES:

FC(F)(F)Oc1ccc(NC(=O)COC(=O)c2cccnc2OCC)cc1

InChI:

InChI=1/C17H15F3N2O5/c1-2-25-15-13(4-3-9-21-15)16(24)26-10-14(23)22-11-5-7-12(8-6-11)27-17(18,19)20/h3-9H,2,10H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.403 kcal/mol

Physical Properties
Molecular Weight: 384.31 g/mol	logS: -4.38308	SlogP: 3.5943	Reactive groups: 0

Topological Properties
Globularity: 0.0134529	Sterimol/B1: 1.98513	Sterimol/B2: 2.91214	Sterimol/B3: 3.35067
Sterimol/B4: 8.26429	Sterimol/L: 20.4996

Surface and Volume Properties
Accessible surface: 635.379	Positive charged surface: 367.594	Negative charged surface: 267.785	Volume: 319.75
Hydrophobic surface: 401.037	Hydrophilic surface: 234.342

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.