MMsINC Database Search


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MMsINC code: MMs00765020

Type: Neutral
Formula: C₁₆H₁₅F₃N₂O₄

SMILES:

FC(F)(F)c1cc([N+](=O)[O-])c(NCCOc2cc(OC)ccc2)cc1

InChI:

InChI=1/C16H15F3N2O4/c1-24-12-3-2-4-13(10-12)25-8-7-20-14-6-5-11(16(17,18)19)9-15(14)21(22)23/h2-6,9-10,20H,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.465 kcal/mol

Physical Properties
Molecular Weight: 356.3 g/mol	logS: -4.92322	SlogP: 4.4246	Reactive groups: 0

Topological Properties
Globularity: 0.0377986	Sterimol/B1: 2.12028	Sterimol/B2: 2.78653	Sterimol/B3: 4.74756
Sterimol/B4: 5.81998	Sterimol/L: 17.9157

Surface and Volume Properties
Accessible surface: 581.715	Positive charged surface: 290.677	Negative charged surface: 291.038	Volume: 296.25
Hydrophobic surface: 381.426	Hydrophilic surface: 200.289

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.