MMsINC Database Search


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MMsINC code: MMs01436037

Type: Neutral
Formula: C₂₁H₂₂N₂O₆

SMILES:

O(CC)c1ccccc1C(=O)NCC(OCC(=O)Nc1ccccc1C(=O)C)=O

InChI:

InChI=1/C21H22N2O6/c1-3-28-18-11-7-5-9-16(18)21(27)22-12-20(26)29-13-19(25)23-17-10-6-4-8-15(17)14(2)24/h4-11H,3,12-13H2,1-2H3,(H,22,27)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.518 kcal/mol

Physical Properties
Molecular Weight: 398.415 g/mol	logS: -4.62547	SlogP: 2.1996	Reactive groups: 1

Topological Properties
Globularity: 0.0123947	Sterimol/B1: 2.173	Sterimol/B2: 2.74977	Sterimol/B3: 3.6013
Sterimol/B4: 8.53418	Sterimol/L: 20.8434

Surface and Volume Properties
Accessible surface: 708.264	Positive charged surface: 445.798	Negative charged surface: 262.466	Volume: 372
Hydrophobic surface: 532.177	Hydrophilic surface: 176.087

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.