MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01406747

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.293 kcal/mol

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

Topological Properties
Globularity: 0.0233031	Sterimol/B1: 3.31437	Sterimol/B2: 3.60312	Sterimol/B3: 4.34587
Sterimol/B4: 4.70459	Sterimol/L: 23.543

Surface and Volume Properties
Accessible surface: 716.717	Positive charged surface: 455.816	Negative charged surface: 256.814	Volume: 380.5
Hydrophobic surface: 655.243	Hydrophilic surface: 61.474

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

search links for this molecule:

Ions/Tautomers related molecules

MMs01406748
ENAMINE-ZINC03380743