MMsINC Database Search


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MMsINC code: MMs03357935

Type: Neutral
Formula: C₁₆H₁₆N₂O₄

SMILES:

O(C(=O)C(NC(=O)c1ncccc1)C(O)c1ccccc1)C

InChI:

InChI=1/C16H16N2O4/c1-22-16(21)13(14(19)11-7-3-2-4-8-11)18-15(20)12-9-5-6-10-17-12/h2-10,13-14,19H,1H3,(H,18,20)/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5117 kcal/mol

Physical Properties
Molecular Weight: 300.314 g/mol	logS: -2.39932	SlogP: 1.1821	Reactive groups: 0

Topological Properties
Globularity: 0.147502	Sterimol/B1: 2.18341	Sterimol/B2: 3.60534	Sterimol/B3: 3.78993
Sterimol/B4: 10.5594	Sterimol/L: 13.5858

Surface and Volume Properties
Accessible surface: 538.8	Positive charged surface: 338.296	Negative charged surface: 200.504	Volume: 282.375
Hydrophobic surface: 436.416	Hydrophilic surface: 102.384

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.