MMsINC Database Search


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MMsINC code: MMs01495278

Type: Neutral
Formula: C₁₈H₁₈N₂O₄

SMILES:

O(CC(=O)NCC(=O)Nc1cc(ccc1)C(=O)C)c1ccccc1

InChI:

InChI=1/C18H18N2O4/c1-13(21)14-6-5-7-15(10-14)20-17(22)11-19-18(23)12-24-16-8-3-2-4-9-16/h2-10H,11-12H2,1H3,(H,19,23)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2584 kcal/mol

Physical Properties
Molecular Weight: 326.352 g/mol	logS: -3.91653	SlogP: 2.0229	Reactive groups: 0

Topological Properties
Globularity: 0.0116548	Sterimol/B1: 2.52698	Sterimol/B2: 2.543	Sterimol/B3: 3.10256
Sterimol/B4: 7.28681	Sterimol/L: 19.5303

Surface and Volume Properties
Accessible surface: 612.201	Positive charged surface: 364.973	Negative charged surface: 247.228	Volume: 310.875
Hydrophobic surface: 463.631	Hydrophilic surface: 148.57

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