MMsINC Database Search


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

MMsINC code: MMs02369302

Type: Neutral
Formula: C₁₂H₁₁F₃N₂O₅

SMILES:

FC(F)(F)C(=O)NCC(Cc1ccc([N+](=O)[O-])cc1)C(O)=O

InChI:

InChI=1/C12H11F3N2O5/c13-12(14,15)11(20)16-6-8(10(18)19)5-7-1-3-9(4-2-7)17(21)22/h1-4,8H,5-6H2,(H,16,20)(H,18,19)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.137 kcal/mol

Physical Properties
Molecular Weight: 320.223 g/mol	logS: -3.21802	SlogP: 1.93647	Reactive groups: 0

Topological Properties
Globularity: 0.0850442	Sterimol/B1: 2.73854	Sterimol/B2: 3.55738	Sterimol/B3: 4.54063
Sterimol/B4: 4.59395	Sterimol/L: 16.208

Surface and Volume Properties
Accessible surface: 495.517	Positive charged surface: 202.009	Negative charged surface: 293.508	Volume: 243.5
Hydrophobic surface: 197.461	Hydrophilic surface: 298.056

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs02369303
NCID-ZINC01765029