MMsINC Database Search


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MMsINC code: MMs00061155

Type: Tautomer
Formula: C₁₈H₂₁FN₂O₄

SMILES:

Fc1ccccc1C\1N(CCN2CCOCC2)C(=O)C(=O)/C/1=C(/O)\C

InChI:

InChI=1/C18H21FN2O4/c1-12(22)15-16(13-4-2-3-5-14(13)19)21(18(24)17(15)23)7-6-20-8-10-25-11-9-20/h2-5,16,22H,6-11H2,1H3/b15-12-/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5947 kcal/mol

Physical Properties
Molecular Weight: 348.374 g/mol	logS: -2.58641	SlogP: 1.5378	Reactive groups: 1

Topological Properties
Globularity: 0.0987855	Sterimol/B1: 2.83733	Sterimol/B2: 4.58171	Sterimol/B3: 5.14932
Sterimol/B4: 5.70697	Sterimol/L: 14.6133

Surface and Volume Properties
Accessible surface: 545.564	Positive charged surface: 354.731	Negative charged surface: 190.833	Volume: 316.625
Hydrophobic surface: 417.504	Hydrophilic surface: 128.06

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

MMs00061153
ASINEX-ZINC00034944