MMsINC Database Search


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MMsINC code: MMs01557166

Type: Neutral
Formula: C₁₇H₁₃F₃N₂O₆

SMILES:

Fc1c(F)c(F)ccc1NC(=O)C(OC(=O)c1cc([N+](=O)[O-])c(OC)cc1)C

InChI:

InChI=1/C17H13F3N2O6/c1-8(16(23)21-11-5-4-10(18)14(19)15(11)20)28-17(24)9-3-6-13(27-2)12(7-9)22(25)26/h3-8H,1-2H3,(H,21,23)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.199 kcal/mol

Physical Properties
Molecular Weight: 398.293 g/mol	logS: -5.8158	SlogP: 3.2047	Reactive groups: 0

Topological Properties
Globularity: 0.0338161	Sterimol/B1: 2.20423	Sterimol/B2: 2.36251	Sterimol/B3: 4.78753
Sterimol/B4: 6.97974	Sterimol/L: 18.591

Surface and Volume Properties
Accessible surface: 618.388	Positive charged surface: 309.374	Negative charged surface: 309.015	Volume: 313.875
Hydrophobic surface: 449.977	Hydrophilic surface: 168.411

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