MMsINC Database Search


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

IBS-ZINC04837507

MMsINC code: MMs01900525

Type: Ionized
Formula: C₁₉H₁₆FN₂O₄-

SMILES:

Fc1ccc(cc1)\C=C(\NC(=O)c1ccccc1)/C(=O)NCCC(=O)[O-]

InChI:

InChI=1/C19H17FN2O4/c20-15-8-6-13(7-9-15)12-16(19(26)21-11-10-17(23)24)22-18(25)14-4-2-1-3-5-14/h1-9,12H,10-11H2,(H,21,26)(H,22,25)(H,23,24)/p-1/b16-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4721 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 355.345 g/mol	logS: -4.47604	SlogP: 0.8528	Reactive groups: 0

Topological Properties
Globularity: 0.0940628	Sterimol/B1: 2.68811	Sterimol/B2: 3.46789	Sterimol/B3: 4.15009
Sterimol/B4: 9.40383	Sterimol/L: 15.7413

Surface and Volume Properties
Accessible surface: 608.449	Positive charged surface: 324.592	Negative charged surface: 283.857	Volume: 323.25
Hydrophobic surface: 452.775	Hydrophilic surface: 155.674

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs01900524
IBS-ZINC04837507