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MMsINC code: MMs00483898

Type: Neutral
Formula: C₁₇H₂₄N₂O₆

SMILES:

O(Cc1ccccc1)C(=O)NC(CCNC(OC(C)(C)C)=O)C(O)=O

InChI:

InChI=1/C17H24N2O6/c1-17(2,3)25-15(22)18-10-9-13(14(20)21)19-16(23)24-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,18,22)(H,19,23)(H,20,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.7811 kcal/mol

Physical Properties
Molecular Weight: 352.387 g/mol	logS: -3.03646	SlogP: 2.5472	Reactive groups: 0

Topological Properties
Globularity: 0.045225	Sterimol/B1: 2.92372	Sterimol/B2: 3.31932	Sterimol/B3: 3.95414
Sterimol/B4: 9.96757	Sterimol/L: 18.1932

Surface and Volume Properties
Accessible surface: 668.082	Positive charged surface: 426.377	Negative charged surface: 241.705	Volume: 335
Hydrophobic surface: 420.257	Hydrophilic surface: 247.825

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

MMs00483899
BACHEM-ZINC02560782