MMsINC Database Search


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MMsINC code: MMs00538104

Type: Neutral
Formula: C₂₀H₂₁NO₇

SMILES:

O1C(ON(CC1C)C(=O)c1cc2OCOc2cc1)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C20H21NO7/c1-12-10-21(19(22)13-4-7-16-18(8-13)26-11-25-16)28-20(27-12)14-5-6-15(23-2)17(9-14)24-3/h4-9,12,20H,10-11H2,1-3H3/t12-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.315 kcal/mol

Physical Properties
Molecular Weight: 387.388 g/mol	logS: -4.00276	SlogP: 3.0193	Reactive groups: 1

Topological Properties
Globularity: 0.0585027	Sterimol/B1: 2.17834	Sterimol/B2: 2.38697	Sterimol/B3: 4.91803
Sterimol/B4: 9.90941	Sterimol/L: 16.394

Surface and Volume Properties
Accessible surface: 604.264	Positive charged surface: 431.941	Negative charged surface: 172.323	Volume: 349.875
Hydrophobic surface: 472.875	Hydrophilic surface: 131.389

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 7	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.