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MMsINC code: MMs00502491

Type: Ionized
Formula: C₁₈H₂₄FN₂O₃+

SMILES:

Fc1ccc(cc1)C1N(CC[NH+](CC)CC)C(=O)C(O)=C1C(=O)C

InChI:

InChI=1/C18H23FN2O3/c1-4-20(5-2)10-11-21-16(13-6-8-14(19)9-7-13)15(12(3)22)17(23)18(21)24/h6-9,16,23H,4-5,10-11H2,1-3H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3765 kcal/mol

Physical Properties
Molecular Weight: 335.399 g/mol	logS: -2.92496	SlogP: 1.1303	Reactive groups: 1

Topological Properties
Globularity: 0.156473	Sterimol/B1: 3.43138	Sterimol/B2: 3.80053	Sterimol/B3: 4.72448
Sterimol/B4: 8.0223	Sterimol/L: 13.6878

Surface and Volume Properties
Accessible surface: 598.017	Positive charged surface: 377.379	Negative charged surface: 220.638	Volume: 331.375
Hydrophobic surface: 430.736	Hydrophilic surface: 167.281

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs00502487
CHEMBLOCK-ZINC00208664