MMsINC Database Search


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MMsINC code: MMs00371565

Type: Neutral
Formula: C₁₉H₂₀FNO₃

SMILES:

Fc1ccc(NC(=O)C(Cc2ccc(cc2)C)C(C(O)=O)C)cc1

InChI:

InChI=1/C19H20FNO3/c1-12-3-5-14(6-4-12)11-17(13(2)19(23)24)18(22)21-16-9-7-15(20)8-10-16/h3-10,13,17H,11H2,1-2H3,(H,21,22)(H,23,24)/t13-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5268 kcal/mol

Physical Properties
Molecular Weight: 329.371 g/mol	logS: -4.02125	SlogP: 3.65219	Reactive groups: 0

Topological Properties
Globularity: 0.0841927	Sterimol/B1: 3.53665	Sterimol/B2: 3.67897	Sterimol/B3: 3.89686
Sterimol/B4: 6.05902	Sterimol/L: 17.7774

Surface and Volume Properties
Accessible surface: 572.627	Positive charged surface: 319.332	Negative charged surface: 253.295	Volume: 310
Hydrophobic surface: 466.738	Hydrophilic surface: 105.889

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00371566
ASINEX-ZINC04801826