MMsINC Database Search


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MMsINC code: MMs03539131

Type: Neutral
Formula: C₁₃H₁₇N₃O₅

SMILES:

Oc1ccc(cc1)CC(NC(=O)CN)C(=O)NCC(O)=O

InChI:

InChI=1/C13H17N3O5/c14-6-11(18)16-10(13(21)15-7-12(19)20)5-8-1-3-9(17)4-2-8/h1-4,10,17H,5-7,14H2,(H,15,21)(H,16,18)(H,19,20)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4542 kcal/mol

Physical Properties
Molecular Weight: 295.295 g/mol	logS: -1.0903	SlogP: -1.42103	Reactive groups: 0

Topological Properties
Globularity: 0.0531386	Sterimol/B1: 2.96677	Sterimol/B2: 3.02834	Sterimol/B3: 3.16139
Sterimol/B4: 8.98802	Sterimol/L: 15.3648

Surface and Volume Properties
Accessible surface: 529.627	Positive charged surface: 350.678	Negative charged surface: 178.949	Volume: 266.375
Hydrophobic surface: 240.923	Hydrophilic surface: 288.704

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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.