MMsINC Database Search


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MMsINC code: MMs01404642

Type: Neutral
Formula: C₂₂H₂₀N₂O₆

SMILES:

O1CCOc2c1cc(cc2)C(=O)COC(=O)C1=CN(c2nc(ccc2C1=O)C)CC

InChI:

InChI=1/C22H20N2O6/c1-3-24-11-16(20(26)15-6-4-13(2)23-21(15)24)22(27)30-12-17(25)14-5-7-18-19(10-14)29-9-8-28-18/h4-7,10-11H,3,8-9,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.562 kcal/mol

Physical Properties
Molecular Weight: 408.41 g/mol	logS: -4.49894	SlogP: 2.49382	Reactive groups: 1

Topological Properties
Globularity: 0.0105319	Sterimol/B1: 2.10659	Sterimol/B2: 2.23906	Sterimol/B3: 3.81807
Sterimol/B4: 7.94839	Sterimol/L: 21.4908

Surface and Volume Properties
Accessible surface: 675.223	Positive charged surface: 454.029	Negative charged surface: 221.195	Volume: 371.625
Hydrophobic surface: 517.63	Hydrophilic surface: 157.593

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.