MMsINC Database Search


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

MMsINC code: MMs03282483

Type: Tautomer
Formula: C₂₃H₂₃FN₂O₄

SMILES:

Fc1ccccc1C1N(CCN2CCOCC2)C(=O)C(=O)C1C(=O)c1ccccc1

InChI:

InChI=1/C23H23FN2O4/c24-18-9-5-4-8-17(18)20-19(21(27)16-6-2-1-3-7-16)22(28)23(29)26(20)11-10-25-12-14-30-15-13-25/h1-9,19-20H,10-15H2/t19-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.214 kcal/mol

Physical Properties
Molecular Weight: 410.445 g/mol	logS: -4.24529	SlogP: 2.2049	Reactive groups: 0

Topological Properties
Globularity: 0.123127	Sterimol/B1: 2.95811	Sterimol/B2: 5.008	Sterimol/B3: 5.9737
Sterimol/B4: 6.09415	Sterimol/L: 17.1864

Surface and Volume Properties
Accessible surface: 624.979	Positive charged surface: 408.944	Negative charged surface: 216.035	Volume: 377.625
Hydrophobic surface: 510.783	Hydrophilic surface: 114.196

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:

MMs03282481
PUBCHEM-ZINC05483393