MMsINC Database Search


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MMsINC code: MMs01440889

Type: Neutral
Formula: C₁₇H₂₂N₂O₅

SMILES:

O(C)c1ccc(cc1)CC(OCC(=O)NC(=O)NC1CCCC1)=O

InChI:

InChI=1/C17H22N2O5/c1-23-14-8-6-12(7-9-14)10-16(21)24-11-15(20)19-17(22)18-13-4-2-3-5-13/h6-9,13H,2-5,10-11H2,1H3,(H2,18,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5797 kcal/mol

Physical Properties
Molecular Weight: 334.372 g/mol	logS: -3.23548	SlogP: 1.54927	Reactive groups: 1

Topological Properties
Globularity: 0.029358	Sterimol/B1: 2.31822	Sterimol/B2: 3.12292	Sterimol/B3: 4.09908
Sterimol/B4: 5.51471	Sterimol/L: 22.0771

Surface and Volume Properties
Accessible surface: 641.258	Positive charged surface: 463.648	Negative charged surface: 177.609	Volume: 318.25
Hydrophobic surface: 495.989	Hydrophilic surface: 145.269

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

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.