MMsINC Database Search


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

MMsINC code: MMs00866439

Type: Tautomer
Formula: C₂₃H₁₇FN₂O₄

SMILES:

Fc1ccc(cc1)C1N(C(=O)C(=O)C1C(=O)c1ccc(OC)cc1)c1ncccc1

InChI:

InChI=1/C23H17FN2O4/c1-30-17-11-7-15(8-12-17)21(27)19-20(14-5-9-16(24)10-6-14)26(23(29)22(19)28)18-4-2-3-13-25-18/h2-13,19-20H,1H3/t19-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.589 kcal/mol

Physical Properties
Molecular Weight: 404.397 g/mol	logS: -4.98328	SlogP: 3.4809	Reactive groups: 0

Topological Properties
Globularity: 0.148188	Sterimol/B1: 2.01006	Sterimol/B2: 4.95781	Sterimol/B3: 6.19717
Sterimol/B4: 6.26936	Sterimol/L: 17.0444

Surface and Volume Properties
Accessible surface: 598.931	Positive charged surface: 359.036	Negative charged surface: 239.895	Volume: 361.875
Hydrophobic surface: 488.817	Hydrophilic surface: 110.114

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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:

Parent related molecule:

MMs00866437
CHEMDIV-ZINC01464103