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MMsINC code: MMs03130976

Type: Neutral
Formula: C₁₆H₂₁NO₆

SMILES:

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

InChI:

InChI=1/C16H21NO6/c1-16(2,3)23-15(21)17-12(9-13(18)19)14(20)22-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,18,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6849 kcal/mol

Physical Properties
Molecular Weight: 323.345 g/mol	logS: -2.87539	SlogP: 2.3642	Reactive groups: 0

Topological Properties
Globularity: 0.0650687	Sterimol/B1: 2.13763	Sterimol/B2: 3.88118	Sterimol/B3: 4.93246
Sterimol/B4: 7.31348	Sterimol/L: 17.3917

Surface and Volume Properties
Accessible surface: 601.756	Positive charged surface: 377.981	Negative charged surface: 223.775	Volume: 305.375
Hydrophobic surface: 396.571	Hydrophilic surface: 205.185

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

MMs03130977
PUBCHEM-ZINC04534298