MMsINC Database Search


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

MMsINC code: MMs01723312

Type: Tautomer
Formula: C₁₉H₁₃FN₂O₃

SMILES:

Fc1cc(ccc1)\C=C\1/CCN2C/1=Nc1c(ccc(c1)C(O)=O)C2=O

InChI:

InChI=1/C19H13FN2O3/c20-14-3-1-2-11(9-14)8-12-6-7-22-17(12)21-16-10-13(19(24)25)4-5-15(16)18(22)23/h1-5,8-10H,6-7H2,(H,24,25)/b12-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.708 kcal/mol

Physical Properties
Molecular Weight: 336.322 g/mol	logS: -4.66391	SlogP: 3.497	Reactive groups: 0

Topological Properties
Globularity: 0.0227701	Sterimol/B1: 2.12013	Sterimol/B2: 3.7484	Sterimol/B3: 4.93133
Sterimol/B4: 5.03419	Sterimol/L: 17.7287

Surface and Volume Properties
Accessible surface: 556.503	Positive charged surface: 309.642	Negative charged surface: 246.861	Volume: 300.125
Hydrophobic surface: 403.848	Hydrophilic surface: 152.655

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

Parent related molecule:

MMs01723311
ENAMINE-ZINC07156523