MMsINC Database Search


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MMsINC code: MMs02989447

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

SMILES:

O(C)c1ccc(NC(=O)C(=O)NCC(O)c2ccccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.911 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -3.37528	SlogP: 1.579	Reactive groups: 0

Topological Properties
Globularity: 0.0244535	Sterimol/B1: 3.10031	Sterimol/B2: 3.58329	Sterimol/B3: 3.63834
Sterimol/B4: 4.03272	Sterimol/L: 20.9818

Surface and Volume Properties
Accessible surface: 590.614	Positive charged surface: 365.599	Negative charged surface: 225.015	Volume: 299.125
Hydrophobic surface: 445.039	Hydrophilic surface: 145.575

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.