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MMsINC code: MMs00061160

Type: Ionized
Formula: C₁₈H₂₂FN₂O₄+

SMILES:

Fc1ccccc1C\1N(CC[NH+]2CCOCC2)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/p+1/b15-12+/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7968 kcal/mol

Physical Properties
Molecular Weight: 349.382 g/mol	logS: -2.56202	SlogP: 0.1207	Reactive groups: 1

Topological Properties
Globularity: 0.100295	Sterimol/B1: 3.26463	Sterimol/B2: 3.75926	Sterimol/B3: 4.24993
Sterimol/B4: 7.78952	Sterimol/L: 15.512

Surface and Volume Properties
Accessible surface: 571.021	Positive charged surface: 372.909	Negative charged surface: 198.112	Volume: 325.375
Hydrophobic surface: 435.155	Hydrophilic surface: 135.866

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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