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MMsINC code: MMs01406751

Type: Neutral
Formula: C₂₃H₂₅FNO₃+

SMILES:

Fc1ccccc1OCC[NH2+]CC(O)COc1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C23H24FNO3/c24-22-8-4-5-9-23(22)27-15-14-25-16-20(26)17-28-21-12-10-19(11-13-21)18-6-2-1-3-7-18/h1-13,20,25-26H,14-17H2/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.978 kcal/mol

Physical Properties
Molecular Weight: 382.455 g/mol	logS: -5.54135	SlogP: 2.8748	Reactive groups: 0

Topological Properties
Globularity: 0.0269274	Sterimol/B1: 3.59042	Sterimol/B2: 3.96574	Sterimol/B3: 4.78165
Sterimol/B4: 5.38987	Sterimol/L: 23.624

Surface and Volume Properties
Accessible surface: 716.503	Positive charged surface: 460.318	Negative charged surface: 251.512	Volume: 380.25
Hydrophobic surface: 653.624	Hydrophilic surface: 62.879

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Ions/Tautomers related molecules

MMs01406752
ENAMINE-ZINC03380747