MMsINC Database Search


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MMsINC code: MMs00680378

Type: Neutral
Formula: C₁₈H₁₅F₃N₂O₅

SMILES:

FC(F)(F)c1cc([N+](=O)[O-])c(Oc2ccc(cc2)C(=O)N2CCOCC2)cc1

InChI:

InChI=1/C18H15F3N2O5/c19-18(20,21)13-3-6-16(15(11-13)23(25)26)28-14-4-1-12(2-5-14)17(24)22-7-9-27-10-8-22/h1-6,11H,7-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.232 kcal/mol

Physical Properties
Molecular Weight: 396.321 g/mol	logS: -5.34599	SlogP: 4.1898	Reactive groups: 0

Topological Properties
Globularity: 0.0452893	Sterimol/B1: 2.35213	Sterimol/B2: 3.81419	Sterimol/B3: 4.89051
Sterimol/B4: 5.82997	Sterimol/L: 17.7817

Surface and Volume Properties
Accessible surface: 594.496	Positive charged surface: 298.134	Negative charged surface: 296.363	Volume: 317.875
Hydrophobic surface: 367.337	Hydrophilic surface: 227.159

Pharmacophoric Properties
Hydrogen bond donors: 0	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.