MMsINC Database Search


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MMsINC code: MMs00081534

Type: Neutral
Formula: C₁₇H₁₆FNO

SMILES:

Fc1cc(ccc1)C1CC(=O)Nc2c1cc(C)c(c2)C

InChI:

InChI=1/C17H16FNO/c1-10-6-15-14(12-4-3-5-13(18)8-12)9-17(20)19-16(15)7-11(10)2/h3-8,14H,9H2,1-2H3,(H,19,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4475 kcal/mol

Physical Properties
Molecular Weight: 269.319 g/mol	logS: -4.53804	SlogP: 3.91664	Reactive groups: 0

Topological Properties
Globularity: 0.210339	Sterimol/B1: 2.30237	Sterimol/B2: 3.8936	Sterimol/B3: 4.74663
Sterimol/B4: 7.22955	Sterimol/L: 12.4655

Surface and Volume Properties
Accessible surface: 480.674	Positive charged surface: 267.895	Negative charged surface: 212.779	Volume: 260.5
Hydrophobic surface: 419.083	Hydrophilic surface: 61.591

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