MMsINC Database Search


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MMsINC code: MMs00623416

Type: Neutral
Formula: C₁₈H₂₀FNO₂

SMILES:

Fc1ccccc1NC(=O)CCCc1ccc(OC)cc1C

InChI:

InChI=1/C18H20FNO2/c1-13-12-15(22-2)11-10-14(13)6-5-9-18(21)20-17-8-4-3-7-16(17)19/h3-4,7-8,10-12H,5-6,9H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1755 kcal/mol

Physical Properties
Molecular Weight: 301.361 g/mol	logS: -4.63276	SlogP: 4.10409	Reactive groups: 0

Topological Properties
Globularity: 0.061358	Sterimol/B1: 2.14339	Sterimol/B2: 2.15657	Sterimol/B3: 5.19649
Sterimol/B4: 6.72692	Sterimol/L: 18.5407

Surface and Volume Properties
Accessible surface: 573.034	Positive charged surface: 366.775	Negative charged surface: 206.26	Volume: 298.25
Hydrophobic surface: 522.75	Hydrophilic surface: 50.284

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.