MMsINC Database Search


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MMsINC code: MMs00111228

Type: Ionized
Formula: C₁₅H₁₇FNO+

SMILES:

Fc1cc(ccc1)C[NH2+]Cc1ccc(OC)cc1

InChI:

InChI=1/C15H16FNO/c1-18-15-7-5-12(6-8-15)10-17-11-13-3-2-4-14(16)9-13/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)=40.2388 kcal/mol

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

Topological Properties
Globularity: 0.0970302	Sterimol/B1: 3.0482	Sterimol/B2: 3.30374	Sterimol/B3: 4.52365
Sterimol/B4: 5.1916	Sterimol/L: 15.9383

Surface and Volume Properties
Accessible surface: 513.632	Positive charged surface: 335.909	Negative charged surface: 177.723	Volume: 251.75
Hydrophobic surface: 473.068	Hydrophilic surface: 40.564

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:

MMs00111227
ASINEX-ZINC00293006