MMsINC Database Search


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MMsINC code: MMs01724899

Type: Ionized
Formula: C₁₆H₂₃FNO+

SMILES:

Fc1ccc(cc1)C(=O)CCC[NH+]1CCC(CC1)C

InChI:

InChI=1/C16H22FNO/c1-13-8-11-18(12-9-13)10-2-3-16(19)14-4-6-15(17)7-5-14/h4-7,13H,2-3,8-12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.271 kcal/mol

Physical Properties
Molecular Weight: 264.364 g/mol	logS: -3.21133	SlogP: 2.1034	Reactive groups: 0

Topological Properties
Globularity: 0.0304209	Sterimol/B1: 3.05464	Sterimol/B2: 3.22768	Sterimol/B3: 3.49215
Sterimol/B4: 4.32056	Sterimol/L: 18.2961

Surface and Volume Properties
Accessible surface: 532.409	Positive charged surface: 373.271	Negative charged surface: 159.138	Volume: 275.875
Hydrophobic surface: 458.658	Hydrophilic surface: 73.751

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

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:

MMs01724898
FDA-ZINC00001672