MMsINC Database Search


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MMsINC code: MMs00026608

Type: Neutral
Formula: C₁₈H₁₅FN₂O₃

SMILES:

Fc1ccccc1-c1cc2c(NC(=O)C3N(CC(O)C3)C2=O)cc1

InChI:

InChI=1/C18H15FN2O3/c19-14-4-2-1-3-12(14)10-5-6-15-13(7-10)18(24)21-9-11(22)8-16(21)17(23)20-15/h1-7,11,16,22H,8-9H2,(H,20,23)/t11-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.488 kcal/mol

Physical Properties
Molecular Weight: 326.327 g/mol	logS: -4.64538	SlogP: 2.0202	Reactive groups: 0

Topological Properties
Globularity: 0.0759812	Sterimol/B1: 2.64174	Sterimol/B2: 2.82501	Sterimol/B3: 4.37125
Sterimol/B4: 6.39838	Sterimol/L: 15.6361

Surface and Volume Properties
Accessible surface: 533.289	Positive charged surface: 309.814	Negative charged surface: 218.402	Volume: 287.25
Hydrophobic surface: 390.487	Hydrophilic surface: 142.802

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.