MMsINC Database Search


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MMsINC code: MMs00673112

Type: Neutral
Formula: C₁₆H₁₃F₃N₂O₄

SMILES:

FC(F)(F)c1cc([N+](=O)[O-])c(OCC(=O)NCc2ccccc2)cc1

InChI:

InChI=1/C16H13F3N2O4/c17-16(18,19)12-6-7-14(13(8-12)21(23)24)25-10-15(22)20-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4163 kcal/mol

Physical Properties
Molecular Weight: 354.284 g/mol	logS: -5.22251	SlogP: 3.8867	Reactive groups: 0

Topological Properties
Globularity: 0.0361979	Sterimol/B1: 3.22562	Sterimol/B2: 3.61696	Sterimol/B3: 3.62183
Sterimol/B4: 6.30568	Sterimol/L: 17.8662

Surface and Volume Properties
Accessible surface: 578.435	Positive charged surface: 252.213	Negative charged surface: 326.223	Volume: 289.5
Hydrophobic surface: 348.969	Hydrophilic surface: 229.466

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