MMsINC Database Search


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MMsINC code: MMs00483520

Type: Neutral
Formula: C₁₆H₂₃NO₅

SMILES:

O(CC)c1ccc(cc1)CC(NC(OC(C)(C)C)=O)C(O)=O

InChI:

InChI=1/C16H23NO5/c1-5-21-12-8-6-11(7-9-12)10-13(14(18)19)17-15(20)22-16(2,3)4/h6-9,13H,5,10H2,1-4H3,(H,17,20)(H,18,19)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8122 kcal/mol

Physical Properties
Molecular Weight: 309.362 g/mol	logS: -3.02436	SlogP: 2.60567	Reactive groups: 0

Topological Properties
Globularity: 0.0935318	Sterimol/B1: 2.85188	Sterimol/B2: 2.9209	Sterimol/B3: 4.26233
Sterimol/B4: 8.70277	Sterimol/L: 15.2582

Surface and Volume Properties
Accessible surface: 592.844	Positive charged surface: 390.215	Negative charged surface: 202.629	Volume: 306
Hydrophobic surface: 395.239	Hydrophilic surface: 197.605

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

MMs00483521
BACHEM-ZINC02539212