MMsINC Database Search


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MMsINC code: MMs01408064

Type: Neutral
Formula: C₂₂H₂₆N₂O₆

SMILES:

O(CC)c1ccc(cc1OC)C(OCC(=O)N(CC(=O)Nc1ccc(cc1)C)C)=O

InChI:

InChI=1/C22H26N2O6/c1-5-29-18-11-8-16(12-19(18)28-4)22(27)30-14-21(26)24(3)13-20(25)23-17-9-6-15(2)7-10-17/h6-12H,5,13-14H2,1-4H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.277 kcal/mol

Physical Properties
Molecular Weight: 414.458 g/mol	logS: -4.73151	SlogP: 2.65622	Reactive groups: 0

Topological Properties
Globularity: 0.0605441	Sterimol/B1: 2.4018	Sterimol/B2: 3.37529	Sterimol/B3: 5.18454
Sterimol/B4: 9.71517	Sterimol/L: 21.0534

Surface and Volume Properties
Accessible surface: 764.377	Positive charged surface: 535.629	Negative charged surface: 228.748	Volume: 395.25
Hydrophobic surface: 614.168	Hydrophilic surface: 150.209

Pharmacophoric Properties
Hydrogen bond donors: 1	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.