MMsINC Database Search


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MMsINC code: MMs00482509

Type: Neutral
Formula: C₁₃H₁₆N₂O₅

SMILES:

O(Cc1ccccc1)C(=O)NCC(=O)NC(C(O)=O)C

InChI:

InChI=1/C13H16N2O5/c1-9(12(17)18)15-11(16)7-14-13(19)20-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,14,19)(H,15,16)(H,17,18)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.5207 kcal/mol

Physical Properties
Molecular Weight: 280.28 g/mol	logS: -2.10345	SlogP: 0.7685	Reactive groups: 0

Topological Properties
Globularity: 0.043902	Sterimol/B1: 2.1036	Sterimol/B2: 2.94448	Sterimol/B3: 4.25668
Sterimol/B4: 5.18878	Sterimol/L: 18.5609

Surface and Volume Properties
Accessible surface: 545.176	Positive charged surface: 337.69	Negative charged surface: 207.485	Volume: 257.375
Hydrophobic surface: 315.616	Hydrophilic surface: 229.56

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

MMs00482510
BACHEM-ZINC01678290