MMsINC Database Search


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MMsINC code: MMs01482036

Type: Neutral
Formula: C₁₇H₁₃F₃N₂O₆

SMILES:

FC(F)(F)c1ccccc1NC(=O)COC(=O)COc1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C17H13F3N2O6/c18-17(19,20)11-5-1-2-6-12(11)21-15(23)9-28-16(24)10-27-14-8-4-3-7-13(14)22(25)26/h1-8H,9-10H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.395 kcal/mol

Physical Properties
Molecular Weight: 398.293 g/mol	logS: -5.68664	SlogP: 3.4858	Reactive groups: 1

Topological Properties
Globularity: 0.0105797	Sterimol/B1: 2.59307	Sterimol/B2: 3.10671	Sterimol/B3: 3.28357
Sterimol/B4: 6.30889	Sterimol/L: 19.307

Surface and Volume Properties
Accessible surface: 617.976	Positive charged surface: 275.659	Negative charged surface: 342.317	Volume: 315.125
Hydrophobic surface: 373.811	Hydrophilic surface: 244.165

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.