MMsINC Database Search


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MMsINC code: MMs01682349

Type: Neutral
Formula: C₂₁H₂₄N₂O₆

SMILES:

O(CC)c1ccccc1C(=O)NCC(OCC(=O)NCc1ccccc1OC)=O

InChI:

InChI=1/C21H24N2O6/c1-3-28-18-11-7-5-9-16(18)21(26)23-13-20(25)29-14-19(24)22-12-15-8-4-6-10-17(15)27-2/h4-11H,3,12-14H2,1-2H3,(H,22,24)(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0745 kcal/mol

Physical Properties
Molecular Weight: 400.431 g/mol	logS: -4.30762	SlogP: 1.9497	Reactive groups: 1

Topological Properties
Globularity: 0.0359218	Sterimol/B1: 2.03089	Sterimol/B2: 4.60907	Sterimol/B3: 4.92433
Sterimol/B4: 8.33112	Sterimol/L: 22.4897

Surface and Volume Properties
Accessible surface: 738.694	Positive charged surface: 504.344	Negative charged surface: 234.35	Volume: 377.625
Hydrophobic surface: 571.863	Hydrophilic surface: 166.831

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.