MMsINC Database Search


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MMsINC code: MMs02291380

Type: Neutral
Formula: C₁₆H₂₂N₂O₅

SMILES:

O(C(=O)C(NC(=O)C)(Cc1ccc(N)cc1)C(OCC)=O)CC

InChI:

InChI=1/C16H22N2O5/c1-4-22-14(20)16(18-11(3)19,15(21)23-5-2)10-12-6-8-13(17)9-7-12/h6-9H,4-5,10,17H2,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4172 kcal/mol

Physical Properties
Molecular Weight: 322.361 g/mol	logS: -2.79148	SlogP: 0.81237	Reactive groups: 0

Topological Properties
Globularity: 0.20244	Sterimol/B1: 4.20738	Sterimol/B2: 4.332	Sterimol/B3: 4.45942
Sterimol/B4: 7.35959	Sterimol/L: 15.4331

Surface and Volume Properties
Accessible surface: 577.446	Positive charged surface: 390.447	Negative charged surface: 186.999	Volume: 307.875
Hydrophobic surface: 404.687	Hydrophilic surface: 172.759

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.