MMsINC Database Search


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

MMsINC code: MMs01684315

Type: Neutral
Formula: C₁₇H₁₉FN₂O₄

SMILES:

Fc1ccc(cc1)C(NCC(O)COc1cc([N+](=O)[O-])ccc1)C

InChI:

InChI=1/C17H19FN2O4/c1-12(13-5-7-14(18)8-6-13)19-10-16(21)11-24-17-4-2-3-15(9-17)20(22)23/h2-9,12,16,19,21H,10-11H2,1H3/t12-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.882 kcal/mol

Physical Properties
Molecular Weight: 334.347 g/mol	logS: -4.17998	SlogP: 2.9199	Reactive groups: 0

Topological Properties
Globularity: 0.0466781	Sterimol/B1: 2.28865	Sterimol/B2: 2.35597	Sterimol/B3: 5.25427
Sterimol/B4: 6.25703	Sterimol/L: 19.7084

Surface and Volume Properties
Accessible surface: 607.859	Positive charged surface: 319.628	Negative charged surface: 288.231	Volume: 306.375
Hydrophobic surface: 447.46	Hydrophilic surface: 160.399

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01684316
ENAMINE-ZINC06603055