MMsINC Database Search


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MMsINC code: MMs02520941

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

SMILES:

O(CC)c1ccccc1Nc1ccc(cc1NC(=O)C)C(O)=O

InChI:

InChI=1/C17H18N2O4/c1-3-23-16-7-5-4-6-14(16)19-13-9-8-12(17(21)22)10-15(13)18-11(2)20/h4-10,19H,3H2,1-2H3,(H,18,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.848 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -3.56164	SlogP: 3.4855	Reactive groups: 0

Topological Properties
Globularity: 0.0980652	Sterimol/B1: 2.32367	Sterimol/B2: 3.79285	Sterimol/B3: 4.96719
Sterimol/B4: 7.8163	Sterimol/L: 14.1465

Surface and Volume Properties
Accessible surface: 577.762	Positive charged surface: 364.825	Negative charged surface: 212.937	Volume: 295.125
Hydrophobic surface: 403.964	Hydrophilic surface: 173.798

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

MMs02520942
NIH-ZINC00266812