MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01485715

Type: Neutral
Formula: C₁₆H₁₃F₃N₂O₄

SMILES:

FC(F)(F)c1ccc(NC(=O)C(Oc2ccc([N+](=O)[O-])cc2)C)cc1

InChI:

InChI=1/C16H13F3N2O4/c1-10(25-14-8-6-13(7-9-14)21(23)24)15(22)20-12-4-2-11(3-5-12)16(17,18)19/h2-10H,1H3,(H,20,22)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.508 kcal/mol

Physical Properties
Molecular Weight: 354.284 g/mol	logS: -5.60568	SlogP: 4.3311	Reactive groups: 0

Topological Properties
Globularity: 0.0427921	Sterimol/B1: 2.22204	Sterimol/B2: 2.74233	Sterimol/B3: 5.02891
Sterimol/B4: 5.11869	Sterimol/L: 18.8694

Surface and Volume Properties
Accessible surface: 564.606	Positive charged surface: 222.666	Negative charged surface: 341.94	Volume: 287.125
Hydrophobic surface: 317.575	Hydrophilic surface: 247.031

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.