MMsINC Database Search


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MMsINC code: MMs01454939

Type: Neutral
Formula: C₁₉H₁₇FN₂O₃

SMILES:

Fc1ccc(NC(=O)COC(=O)CCc2c3c([nH]c2)cccc3)cc1

InChI:

InChI=1/C19H17FN2O3/c20-14-6-8-15(9-7-14)22-18(23)12-25-19(24)10-5-13-11-21-17-4-2-1-3-16(13)17/h1-4,6-9,11,21H,5,10,12H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9394 kcal/mol

Physical Properties
Molecular Weight: 340.354 g/mol	logS: -4.29131	SlogP: 3.42147	Reactive groups: 1

Topological Properties
Globularity: 0.052823	Sterimol/B1: 2.33101	Sterimol/B2: 2.51868	Sterimol/B3: 5.27548
Sterimol/B4: 6.43776	Sterimol/L: 19.6166

Surface and Volume Properties
Accessible surface: 624.219	Positive charged surface: 353.467	Negative charged surface: 265.781	Volume: 315.25
Hydrophobic surface: 487.341	Hydrophilic surface: 136.878

Pharmacophoric Properties
Hydrogen bond donors: 2	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.