MMsINC Database Search


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MMsINC code: MMs02087729

Type: Neutral
Formula: C₁₅H₁₉FN₂O₃

SMILES:

Fc1cc(NC(=O)CC(N2CCCCC2)C(O)=O)ccc1

InChI:

InChI=1/C15H19FN2O3/c16-11-5-4-6-12(9-11)17-14(19)10-13(15(20)21)18-7-2-1-3-8-18/h4-6,9,13H,1-3,7-8,10H2,(H,17,19)(H,20,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5393 kcal/mol

Physical Properties
Molecular Weight: 294.326 g/mol	logS: -2.41175	SlogP: 2.0934	Reactive groups: 0

Topological Properties
Globularity: 0.140043	Sterimol/B1: 2.54866	Sterimol/B2: 4.416	Sterimol/B3: 5.27701
Sterimol/B4: 5.76888	Sterimol/L: 13.8262

Surface and Volume Properties
Accessible surface: 519.785	Positive charged surface: 340.626	Negative charged surface: 179.159	Volume: 271.75
Hydrophobic surface: 412.994	Hydrophilic surface: 106.791

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.