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MMsINC code: MMs00831347

Type: Neutral
Formula: C₁₆H₁₉NO₆

SMILES:

O(C)c1cc(ccc1O)C1N(CC(O)C)C(=O)C(=O)C1C(=O)C

InChI:

InChI=1/C16H19NO6/c1-8(18)7-17-14(13(9(2)19)15(21)16(17)22)10-4-5-11(20)12(6-10)23-3/h4-6,8,13-14,18,20H,7H2,1-3H3/t8-,13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5097 kcal/mol

Physical Properties
Molecular Weight: 321.329 g/mol	logS: -1.8135	SlogP: 0.5347	Reactive groups: 0

Topological Properties
Globularity: 0.359494	Sterimol/B1: 1.969	Sterimol/B2: 3.41963	Sterimol/B3: 5.73604
Sterimol/B4: 9.73484	Sterimol/L: 12.0221

Surface and Volume Properties
Accessible surface: 554.914	Positive charged surface: 363.267	Negative charged surface: 191.648	Volume: 294.625
Hydrophobic surface: 336.645	Hydrophilic surface: 218.269

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs00831349 CHEMDIV-ZINC00082254	MMs00831350 CHEMDIV-ZINC00082254	MMs00831351 CHEMDIV-ZINC00082254
MMs00831348 CHEMDIV-ZINC00082254