MMsINC Database Search


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MMsINC code: MMs00699274

Type: Neutral
Formula: C₂₁H₂₂N₂O₆

SMILES:

O(C)c1ccc(cc1)C(=O)NCC(=O)NCC(OCC(=O)c1ccc(cc1)C)=O

InChI:

InChI=1/C21H22N2O6/c1-14-3-5-15(6-4-14)18(24)13-29-20(26)12-22-19(25)11-23-21(27)16-7-9-17(28-2)10-8-16/h3-10H,11-13H2,1-2H3,(H,22,25)(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.986 kcal/mol

Physical Properties
Molecular Weight: 398.415 g/mol	logS: -4.7353	SlogP: 1.27572	Reactive groups: 1

Topological Properties
Globularity: 0.00304593	Sterimol/B1: 2.37898	Sterimol/B2: 2.51219	Sterimol/B3: 4.1205
Sterimol/B4: 4.66666	Sterimol/L: 25.9827

Surface and Volume Properties
Accessible surface: 724.295	Positive charged surface: 451.903	Negative charged surface: 272.392	Volume: 372.25
Hydrophobic surface: 530.802	Hydrophilic surface: 193.493

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.