MMsINC Database Search


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

MMsINC code: MMs00659305

Type: Neutral
Formula: C₂₁H₁₄F₃NO₅

SMILES:

FC(F)(F)c1cc([N+](=O)[O-])c(Oc2cc(OC)ccc2C(=O)c2ccccc2)cc1

InChI:

InChI=1/C21H14F3NO5/c1-29-15-8-9-16(20(26)13-5-3-2-4-6-13)19(12-15)30-18-10-7-14(21(22,23)24)11-17(18)25(27)28/h2-12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.576 kcal/mol

Physical Properties
Molecular Weight: 417.339 g/mol	logS: -7.13756	SlogP: 5.957	Reactive groups: 0

Topological Properties
Globularity: 0.178366	Sterimol/B1: 2.28157	Sterimol/B2: 4.09003	Sterimol/B3: 4.56108
Sterimol/B4: 10.9166	Sterimol/L: 14.313

Surface and Volume Properties
Accessible surface: 611.792	Positive charged surface: 280.637	Negative charged surface: 331.155	Volume: 347.375
Hydrophobic surface: 406.8	Hydrophilic surface: 204.992

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.