MMsINC Database Search


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MMsINC code: MMs00483908

Type: Neutral
Formula: C₁₆H₂₃NO₅

SMILES:

O(C(C)(C)C)CC(NC(OCc1ccccc1)=O)C(OC)=O

InChI:

InChI=1/C16H23NO5/c1-16(2,3)22-11-13(14(18)20-4)17-15(19)21-10-12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3,(H,17,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9434 kcal/mol

Physical Properties
Molecular Weight: 309.362 g/mol	logS: -3.14027	SlogP: 2.5359	Reactive groups: 0

Topological Properties
Globularity: 0.0867854	Sterimol/B1: 3.24402	Sterimol/B2: 4.03554	Sterimol/B3: 4.25777
Sterimol/B4: 7.01578	Sterimol/L: 16.406

Surface and Volume Properties
Accessible surface: 613.882	Positive charged surface: 404.894	Negative charged surface: 208.988	Volume: 304.875
Hydrophobic surface: 469.111	Hydrophilic surface: 144.771

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.