MMsINC Database Search


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MMsINC code: MMs00396040

Type: Ionized
Formula: C₁₅H₁₇FNO+

SMILES:

Fc1cc(ccc1)C[NH2+]Cc1ccccc1OC

InChI:

InChI=1/C15H16FNO/c1-18-15-8-3-2-6-13(15)11-17-10-12-5-4-7-14(16)9-12/h2-9,17H,10-11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9898 kcal/mol

Physical Properties
Molecular Weight: 246.305 g/mol	logS: -3.21425	SlogP: 2.6307	Reactive groups: 0

Topological Properties
Globularity: 0.0895312	Sterimol/B1: 1.969	Sterimol/B2: 3.26221	Sterimol/B3: 3.82027
Sterimol/B4: 6.97047	Sterimol/L: 14.1925

Surface and Volume Properties
Accessible surface: 489.29	Positive charged surface: 321.518	Negative charged surface: 167.771	Volume: 254
Hydrophobic surface: 465.854	Hydrophilic surface: 23.436

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:

MMs00396039
ASINEX-ZINC04891701