MMsINC Database Search


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MMsINC code: MMs00338471

Type: Neutral
Formula: C₁₇H₁₆FNO

SMILES:

Fc1cc2C3OCCC3C(Nc2cc1)c1ccccc1

InChI:

InChI=1/C17H16FNO/c18-12-6-7-15-14(10-12)17-13(8-9-20-17)16(19-15)11-4-2-1-3-5-11/h1-7,10,13,16-17,19H,8-9H2/t13-,16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1816 kcal/mol

Physical Properties
Molecular Weight: 269.319 g/mol	logS: -3.9362	SlogP: 4.2611	Reactive groups: 0

Topological Properties
Globularity: 0.255502	Sterimol/B1: 3.09767	Sterimol/B2: 3.94304	Sterimol/B3: 4.64115
Sterimol/B4: 6.16	Sterimol/L: 11.348

Surface and Volume Properties
Accessible surface: 464.805	Positive charged surface: 295.935	Negative charged surface: 168.87	Volume: 257.75
Hydrophobic surface: 433.061	Hydrophilic surface: 31.744

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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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Ions/Tautomers related molecules: no related molecules available.