MMsINC Database Search


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MMsINC code: MMs01445647

Type: Neutral
Formula: C₁₈H₁₈FNO₃

SMILES:

Fc1ccccc1NC(=O)C(OC(=O)c1cc(C)c(cc1)C)C

InChI:

InChI=1/C18H18FNO3/c1-11-8-9-14(10-12(11)2)18(22)23-13(3)17(21)20-16-7-5-4-6-15(16)19/h4-10,13H,1-3H3,(H,20,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3718 kcal/mol

Physical Properties
Molecular Weight: 315.344 g/mol	logS: -5.33307	SlogP: 3.62654	Reactive groups: 0

Topological Properties
Globularity: 0.0439026	Sterimol/B1: 2.66621	Sterimol/B2: 3.57461	Sterimol/B3: 4.00381
Sterimol/B4: 6.05606	Sterimol/L: 17.6077

Surface and Volume Properties
Accessible surface: 582.915	Positive charged surface: 325.057	Negative charged surface: 257.859	Volume: 299.5
Hydrophobic surface: 497.476	Hydrophilic surface: 85.439

Pharmacophoric Properties
Hydrogen bond donors: 1	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.