MMsINC Database Search


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MMsINC code: MMs01457556

Type: Neutral
Formula: C₁₈H₁₈N₂O₄

SMILES:

O(C(=O)c1cc(NC(=O)C)ccc1)CC(=O)Nc1ccccc1C

InChI:

InChI=1/C18H18N2O4/c1-12-6-3-4-9-16(12)20-17(22)11-24-18(23)14-7-5-8-15(10-14)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)=95.0472 kcal/mol

Physical Properties
Molecular Weight: 326.352 g/mol	logS: -4.13296	SlogP: 2.74892	Reactive groups: 0

Topological Properties
Globularity: 0.0141866	Sterimol/B1: 2.15924	Sterimol/B2: 2.1989	Sterimol/B3: 3.71529
Sterimol/B4: 7.24903	Sterimol/L: 19.4935

Surface and Volume Properties
Accessible surface: 604.275	Positive charged surface: 359.368	Negative charged surface: 244.907	Volume: 309.25
Hydrophobic surface: 479.085	Hydrophilic surface: 125.19

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.