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MMsINC code: MMs03855105

Type: Neutral
Formula: C₁₆H₂₂N₂O₆

SMILES:

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

InChI:

InChI=1/C16H22N2O6/c1-16(2,3)24-15(23)18-12(14(22)17-9-13(20)21)8-10-4-6-11(19)7-5-10/h4-7,12,19H,8-9H2,1-3H3,(H,17,22)(H,18,23)(H,20,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2532 kcal/mol

Physical Properties
Molecular Weight: 338.36 g/mol	logS: -2.45739	SlogP: 1.02877	Reactive groups: 0

Topological Properties
Globularity: 0.108832	Sterimol/B1: 2.12757	Sterimol/B2: 4.16757	Sterimol/B3: 5.00778
Sterimol/B4: 9.10947	Sterimol/L: 15.4272

Surface and Volume Properties
Accessible surface: 617.323	Positive charged surface: 388.145	Negative charged surface: 229.177	Volume: 315.125
Hydrophobic surface: 341.948	Hydrophilic surface: 275.375

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs03855106
PUBCHEM-ZINC06761777