MMsINC Database Search


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MMsINC code: MMs01867072

Type: Ionized
Formula: C₁₈H₂₃FNO+

SMILES:

Fc1ccc(cc1)C(CC[NH3+])c1ccc(OC(C)C)cc1

InChI:

InChI=1/C18H22FNO/c1-13(2)21-17-9-5-15(6-10-17)18(11-12-20)14-3-7-16(19)8-4-14/h3-10,13,18H,11-12,20H2,1-2H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2175 kcal/mol

Physical Properties
Molecular Weight: 288.386 g/mol	logS: -3.93089	SlogP: 3.3768	Reactive groups: 0

Topological Properties
Globularity: 0.100069	Sterimol/B1: 3.8961	Sterimol/B2: 4.04161	Sterimol/B3: 4.18942
Sterimol/B4: 7.12842	Sterimol/L: 14.6901

Surface and Volume Properties
Accessible surface: 574.631	Positive charged surface: 392.498	Negative charged surface: 182.133	Volume: 304.125
Hydrophobic surface: 450.942	Hydrophilic surface: 123.689

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

Parent related molecule:

MMs01867071
IBS-ZINC02446391