MMsINC Database Search


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MMsINC code: MMs00136224

Type: Neutral
Formula: C₁₆H₂₁NO₅

SMILES:

O1C2(CC(OCC2)(C)C)C(CC1=O)C(=O)NCc1occc1

InChI:

InChI=1/C16H21NO5/c1-15(2)10-16(5-7-21-15)12(8-13(18)22-16)14(19)17-9-11-4-3-6-20-11/h3-4,6,12H,5,7-10H2,1-2H3,(H,17,19)/t12-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1321 kcal/mol

Physical Properties
Molecular Weight: 307.346 g/mol	logS: -2.82743	SlogP: 2.0531	Reactive groups: 0

Topological Properties
Globularity: 0.170306	Sterimol/B1: 2.28579	Sterimol/B2: 2.52961	Sterimol/B3: 5.6597
Sterimol/B4: 7.96719	Sterimol/L: 14.0057

Surface and Volume Properties
Accessible surface: 529.59	Positive charged surface: 327.923	Negative charged surface: 201.667	Volume: 287.75
Hydrophobic surface: 392.06	Hydrophilic surface: 137.53

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