MMsINC Database Search


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MMsINC code: MMs01073934

Type: Neutral
Formula: C₁₈H₁₈N₂O₄

SMILES:

OC(=O)c1ccccc1NC(=O)c1ccc(NC(=O)C(C)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3182 kcal/mol

Physical Properties
Molecular Weight: 326.352 g/mol	logS: -3.93726	SlogP: 3.2316	Reactive groups: 0

Topological Properties
Globularity: 0.0304263	Sterimol/B1: 2.50831	Sterimol/B2: 4.2928	Sterimol/B3: 4.58129
Sterimol/B4: 5.80787	Sterimol/L: 18.3066

Surface and Volume Properties
Accessible surface: 581.495	Positive charged surface: 347.904	Negative charged surface: 233.591	Volume: 308
Hydrophobic surface: 395.171	Hydrophilic surface: 186.324

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs01073935
CHEMSTAR-ZINC00237503