MMsINC Database Search


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MMsINC code: MMs01601750

Type: Neutral
Formula: C₂₀H₂₁NO₆

SMILES:

O1CCCOc2c1cc(NC(=O)COC(=O)c1ccc(cc1)COC)cc2

InChI:

InChI=1/C20H21NO6/c1-24-12-14-3-5-15(6-4-14)20(23)27-13-19(22)21-16-7-8-17-18(11-16)26-10-2-9-25-17/h3-8,11H,2,9-10,12-13H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.357 kcal/mol

Physical Properties
Molecular Weight: 371.389 g/mol	logS: -4.33061	SlogP: 3.0562	Reactive groups: 0

Topological Properties
Globularity: 0.0243794	Sterimol/B1: 2.49155	Sterimol/B2: 2.77769	Sterimol/B3: 4.4601
Sterimol/B4: 6.74184	Sterimol/L: 21.4429

Surface and Volume Properties
Accessible surface: 665.478	Positive charged surface: 476.417	Negative charged surface: 189.06	Volume: 346.25
Hydrophobic surface: 543.356	Hydrophilic surface: 122.122

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: no related molecules available.