MMsINC Database Search


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MMsINC code: MMs00364859

Type: Neutral
Formula: C₁₇H₂₃NO₅

SMILES:

O(C(C(NC(=O)CC)C(OCC)=O)c1ccccc1)C(=O)CC

InChI:

InChI=1/C17H23NO5/c1-4-13(19)18-15(17(21)22-6-3)16(23-14(20)5-2)12-10-8-7-9-11-12/h7-11,15-16H,4-6H2,1-3H3,(H,18,19)/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2101 kcal/mol

Physical Properties
Molecular Weight: 321.373 g/mol	logS: -3.09282	SlogP: 2.2343	Reactive groups: 1

Topological Properties
Globularity: 0.235583	Sterimol/B1: 2.66855	Sterimol/B2: 2.68154	Sterimol/B3: 5.87958
Sterimol/B4: 8.46268	Sterimol/L: 12.6927

Surface and Volume Properties
Accessible surface: 589.377	Positive charged surface: 394.803	Negative charged surface: 194.573	Volume: 315.875
Hydrophobic surface: 446.493	Hydrophilic surface: 142.884

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.