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MMsINC code: MMs00571466

Type: Neutral
Formula: C₂₀H₂₆N₂O₆

SMILES:

O1CCN(CC1)Cc1c2c(n(CC(OC)=O)c(C)c2C(OCC)=O)ccc1O

InChI:

InChI=1/C20H26N2O6/c1-4-28-20(25)18-13(2)22(12-17(24)26-3)15-5-6-16(23)14(19(15)18)11-21-7-9-27-10-8-21/h5-6,23H,4,7-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.209 kcal/mol

Physical Properties
Molecular Weight: 390.436 g/mol	logS: -2.80027	SlogP: 2.37002	Reactive groups: 1

Topological Properties
Globularity: 0.12539	Sterimol/B1: 2.28234	Sterimol/B2: 2.41071	Sterimol/B3: 5.54786
Sterimol/B4: 10.4245	Sterimol/L: 16.8026

Surface and Volume Properties
Accessible surface: 639.484	Positive charged surface: 470.42	Negative charged surface: 164.785	Volume: 371.125
Hydrophobic surface: 511.599	Hydrophilic surface: 127.885

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs00571467
CHEMBLOCK-ZINC04708373