MMsINC Database Search


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MMsINC code: MMs01397593

Type: Neutral
Formula: C₂₀H₂₂N₂O₆

SMILES:

O(C)c1cc(NC(=O)COC(=O)CCNC(=O)c2ccccc2)ccc1OC

InChI:

InChI=1/C20H22N2O6/c1-26-16-9-8-15(12-17(16)27-2)22-18(23)13-28-19(24)10-11-21-20(25)14-6-4-3-5-7-14/h3-9,12H,10-11,13H2,1-2H3,(H,21,25)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.899 kcal/mol

Physical Properties
Molecular Weight: 386.404 g/mol	logS: -3.91829	SlogP: 2.0056	Reactive groups: 1

Topological Properties
Globularity: 0.0117137	Sterimol/B1: 1.97957	Sterimol/B2: 2.83008	Sterimol/B3: 3.55045
Sterimol/B4: 7.4967	Sterimol/L: 22.8386

Surface and Volume Properties
Accessible surface: 705.065	Positive charged surface: 487.773	Negative charged surface: 217.292	Volume: 361.5
Hydrophobic surface: 557.89	Hydrophilic surface: 147.175

Pharmacophoric Properties
Hydrogen bond donors: 2	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.