MMsINC Database Search


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MMsINC code: MMs00021340

Type: Neutral
Formula: C₁₆H₂₃NO₅

SMILES:

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

InChI:

InChI=1/C16H23NO5/c1-11(21-10-12-8-6-5-7-9-12)13(14(18)19)17-15(20)22-16(2,3)4/h5-9,11,13H,10H2,1-4H3,(H,17,20)(H,18,19)/t11-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4211 kcal/mol

Physical Properties
Molecular Weight: 309.362 g/mol	logS: -3.05515	SlogP: 2.836	Reactive groups: 0

Topological Properties
Globularity: 0.137215	Sterimol/B1: 2.09056	Sterimol/B2: 2.3877	Sterimol/B3: 6.51415
Sterimol/B4: 6.63954	Sterimol/L: 15.4655

Surface and Volume Properties
Accessible surface: 587.834	Positive charged surface: 370.805	Negative charged surface: 217.029	Volume: 305.75
Hydrophobic surface: 405.948	Hydrophilic surface: 181.886

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00021341
ALFAAESAR-ZINC01576312