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MMsINC code: MMs01750775

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

SMILES:

O(C)c1ccc(NC(=O)NC(Cc2ccccc2)C(O)=O)cc1

InChI:

InChI=1/C17H18N2O4/c1-23-14-9-7-13(8-10-14)18-17(22)19-15(16(20)21)11-12-5-3-2-4-6-12/h2-10,15H,11H2,1H3,(H,20,21)(H2,18,19,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8541 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -3.30378	SlogP: 2.51257	Reactive groups: 0

Topological Properties
Globularity: 0.0666977	Sterimol/B1: 3.43738	Sterimol/B2: 3.91114	Sterimol/B3: 4.82637
Sterimol/B4: 6.95713	Sterimol/L: 15.8905

Surface and Volume Properties
Accessible surface: 576.957	Positive charged surface: 357.804	Negative charged surface: 219.152	Volume: 299.5
Hydrophobic surface: 434.602	Hydrophilic surface: 142.355

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01750776
IBS-ZINC00540631