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MMsINC code: MMs00728519

Type: Ionized
Formula: C₁₆H₁₉FNO₂+

SMILES:

Fc1ccccc1COc1ccccc1C[NH2+]CCO

InChI:

InChI=1/C16H18FNO2/c17-15-7-3-1-6-14(15)12-20-16-8-4-2-5-13(16)11-18-9-10-19/h1-8,18-19H,9-12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4481 kcal/mol

Physical Properties
Molecular Weight: 276.331 g/mol	logS: -3.01171	SlogP: 1.9932	Reactive groups: 0

Topological Properties
Globularity: 0.0914953	Sterimol/B1: 3.26759	Sterimol/B2: 3.42793	Sterimol/B3: 3.73117
Sterimol/B4: 7.86774	Sterimol/L: 14.0616

Surface and Volume Properties
Accessible surface: 506.85	Positive charged surface: 339.046	Negative charged surface: 167.803	Volume: 277.25
Hydrophobic surface: 437.196	Hydrophilic surface: 69.654

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs00728518
CHEMBRIDGE-ZINC02861719