MMsINC Database Search


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

MMsINC code: MMs01685579

Type: Neutral
Formula: C₁₇H₁₆F₂N₂O₅

SMILES:

FC(F)Oc1ccc(cc1)CCNC(=O)c1cc([N+](=O)[O-])c(OC)cc1

InChI:

InChI=1/C17H16F2N2O5/c1-25-15-7-4-12(10-14(15)21(23)24)16(22)20-9-8-11-2-5-13(6-3-11)26-17(18)19/h2-7,10,17H,8-9H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8822 kcal/mol

Physical Properties
Molecular Weight: 366.32 g/mol	logS: -4.33524	SlogP: 3.59717	Reactive groups: 0

Topological Properties
Globularity: 0.0331324	Sterimol/B1: 2.02092	Sterimol/B2: 3.03618	Sterimol/B3: 4.34129
Sterimol/B4: 7.06283	Sterimol/L: 20.2362

Surface and Volume Properties
Accessible surface: 604.505	Positive charged surface: 327.452	Negative charged surface: 277.052	Volume: 311
Hydrophobic surface: 393.714	Hydrophilic surface: 210.791

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.