MMsINC Database Search


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MMsINC code: MMs03321619

Type: Neutral
Formula: C₁₆H₁₆FNO₂

SMILES:

Fc1ccccc1C(=O)NC(Cc1ccccc1)CO

InChI:

InChI=1/C16H16FNO2/c17-15-9-5-4-8-14(15)16(20)18-13(11-19)10-12-6-2-1-3-7-12/h1-9,13,19H,10-11H2,(H,18,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7461 kcal/mol

Physical Properties
Molecular Weight: 273.307 g/mol	logS: -3.45282	SlogP: 2.15907	Reactive groups: 0

Topological Properties
Globularity: 0.170662	Sterimol/B1: 2.52755	Sterimol/B2: 3.78638	Sterimol/B3: 3.96483
Sterimol/B4: 8.66275	Sterimol/L: 12.9218

Surface and Volume Properties
Accessible surface: 504.848	Positive charged surface: 293.189	Negative charged surface: 211.659	Volume: 265.375
Hydrophobic surface: 432.679	Hydrophilic surface: 72.169

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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

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Ions/Tautomers related molecules: no related molecules available.