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MMsINC code: MMs02896599

Type: Neutral
Formula: C₁₇H₂₃NO₆

SMILES:

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

InChI:

InChI=1/C17H23NO6/c1-17(2,3)24-16(22)18-13(9-14(19)20)10-15(21)23-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,18,22)(H,19,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4389 kcal/mol

Physical Properties
Molecular Weight: 337.372 g/mol	logS: -2.75731	SlogP: 2.7543	Reactive groups: 1

Topological Properties
Globularity: 0.0642145	Sterimol/B1: 2.13347	Sterimol/B2: 3.8501	Sterimol/B3: 4.3415
Sterimol/B4: 7.11349	Sterimol/L: 15.9391

Surface and Volume Properties
Accessible surface: 623.276	Positive charged surface: 394.732	Negative charged surface: 228.543	Volume: 320.5
Hydrophobic surface: 420.792	Hydrophilic surface: 202.484

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02896600
PUBCHEM-ZINC02541681