MMsINC Database Search


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MMsINC code: MMs01469503

Type: Neutral
Formula: C₁₈H₁₈N₂O₄

SMILES:

O(C(=O)c1ccccc1C)CC(=O)Nc1ccc(NC(=O)C)cc1

InChI:

InChI=1/C18H18N2O4/c1-12-5-3-4-6-16(12)18(23)24-11-17(22)20-15-9-7-14(8-10-15)19-13(2)21/h3-10H,11H2,1-2H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.742 kcal/mol

Physical Properties
Molecular Weight: 326.352 g/mol	logS: -4.44641	SlogP: 2.74892	Reactive groups: 0

Topological Properties
Globularity: 0.0153601	Sterimol/B1: 2.55661	Sterimol/B2: 2.83931	Sterimol/B3: 3.5137
Sterimol/B4: 6.62931	Sterimol/L: 20.2233

Surface and Volume Properties
Accessible surface: 602.153	Positive charged surface: 364.659	Negative charged surface: 237.494	Volume: 311.5
Hydrophobic surface: 477.601	Hydrophilic surface: 124.552

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.