MMsINC Database Search


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MMsINC code: MMs01634267

Type: Neutral
Formula: C₁₆H₁₃F₃N₂O₄

SMILES:

FC(F)(F)c1cc([N+](=O)[O-])c(NCC2Oc3c(OC2)cccc3)cc1

InChI:

InChI=1/C16H13F3N2O4/c17-16(18,19)10-5-6-12(13(7-10)21(22)23)20-8-11-9-24-14-3-1-2-4-15(14)25-11/h1-7,11,20H,8-9H2/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.101 kcal/mol

Physical Properties
Molecular Weight: 354.284 g/mol	logS: -5.07206	SlogP: 4.177	Reactive groups: 0

Topological Properties
Globularity: 0.0331965	Sterimol/B1: 2.70923	Sterimol/B2: 3.81274	Sterimol/B3: 4.22063
Sterimol/B4: 5.12873	Sterimol/L: 17.2196

Surface and Volume Properties
Accessible surface: 554.638	Positive charged surface: 251.639	Negative charged surface: 302.999	Volume: 283.875
Hydrophobic surface: 357.328	Hydrophilic surface: 197.31

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.