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MMsINC code: MMs03352864

Type: Ionized
Formula: C₁₆H₂₁FNO₂+

SMILES:

Fc1cc(ccc1)CC(OC1CC2[NH+](C(C1)CC2)C)=O

InChI:

InChI=1/C16H20FNO2/c1-18-13-5-6-14(18)10-15(9-13)20-16(19)8-11-3-2-4-12(17)7-11/h2-4,7,13-15H,5-6,8-10H2,1H3/p+1/t13-,14+,15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.533 kcal/mol

Physical Properties
Molecular Weight: 278.347 g/mol	logS: -3.10132	SlogP: 1.11947	Reactive groups: 1

Topological Properties
Globularity: 0.0855513	Sterimol/B1: 3.54648	Sterimol/B2: 3.74747	Sterimol/B3: 3.99249
Sterimol/B4: 4.87207	Sterimol/L: 15.7567

Surface and Volume Properties
Accessible surface: 505.79	Positive charged surface: 356.818	Negative charged surface: 148.972	Volume: 274.875
Hydrophobic surface: 447.163	Hydrophilic surface: 58.627

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

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Parent related molecule:

MMs03352863
PUBCHEM-ZINC05700151