MMsINC Database Search


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MMsINC code: MMs01667525

Type: Neutral
Formula: C₂₀H₂₉NO₆

SMILES:

O(C)c1c(OC)cc(cc1OC)CC(OCC(=O)N1C(CCCC1C)C)=O

InChI:

InChI=1/C20H29NO6/c1-13-7-6-8-14(2)21(13)18(22)12-27-19(23)11-15-9-16(24-3)20(26-5)17(10-15)25-4/h9-10,13-14H,6-8,11-12H2,1-5H3/t13-,14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=217.89 kcal/mol

Physical Properties
Molecular Weight: 379.453 g/mol	logS: -3.45437	SlogP: 2.58757	Reactive groups: 1

Topological Properties
Globularity: 0.0725619	Sterimol/B1: 1.969	Sterimol/B2: 4.74373	Sterimol/B3: 6.39465
Sterimol/B4: 6.95293	Sterimol/L: 19.1391

Surface and Volume Properties
Accessible surface: 672.58	Positive charged surface: 549.939	Negative charged surface: 122.641	Volume: 365.875
Hydrophobic surface: 565.553	Hydrophilic surface: 107.027

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.