MMsINC Database Search


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MMsINC code: MMs00483756

Type: Neutral
Formula: C₁₆H₂₂N₂O₆

SMILES:

O(C(=O)CNC(=O)C(NC(OCc1ccccc1)=O)C(O)C)CC

InChI:

InChI=1/C16H22N2O6/c1-3-23-13(20)9-17-15(21)14(11(2)19)18-16(22)24-10-12-7-5-4-6-8-12/h4-8,11,14,19H,3,9-10H2,1-2H3,(H,17,21)(H,18,22)/t11-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8575 kcal/mol

Physical Properties
Molecular Weight: 338.36 g/mol	logS: -2.64045	SlogP: 0.6079	Reactive groups: 1

Topological Properties
Globularity: 0.0303431	Sterimol/B1: 3.1662	Sterimol/B2: 3.2762	Sterimol/B3: 3.62864
Sterimol/B4: 7.24562	Sterimol/L: 21.075

Surface and Volume Properties
Accessible surface: 639.614	Positive charged surface: 415.38	Negative charged surface: 224.234	Volume: 319
Hydrophobic surface: 426.691	Hydrophilic surface: 212.923

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.