MMsINC Database Search


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MMsINC code: MMs01586612

Type: Neutral
Formula: C₁₈H₁₇F₃N₂O₆

SMILES:

FC(F)(F)c1cc(NC(=O)COc2ccc([N+](=O)[O-])cc2)c(OCCOC)cc1

InChI:

InChI=1/C18H17F3N2O6/c1-27-8-9-28-16-7-2-12(18(19,20)21)10-15(16)22-17(24)11-29-14-5-3-13(4-6-14)23(25)26/h2-7,10H,8-9,11H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.336 kcal/mol

Physical Properties
Molecular Weight: 414.336 g/mol	logS: -5.47149	SlogP: 3.9678	Reactive groups: 0

Topological Properties
Globularity: 0.0236174	Sterimol/B1: 1.98986	Sterimol/B2: 2.38521	Sterimol/B3: 3.57267
Sterimol/B4: 11.6782	Sterimol/L: 17.5124

Surface and Volume Properties
Accessible surface: 670.136	Positive charged surface: 357.491	Negative charged surface: 312.645	Volume: 337.75
Hydrophobic surface: 426.245	Hydrophilic surface: 243.891

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.