MMsINC Database Search


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MMsINC code: MMs01618526

Type: Neutral
Formula: C₂₁H₂₆N₂O₆

SMILES:

O(C)c1c(OC)cc(cc1OC)CC(=O)N(CC(=O)Nc1ccc(OC)cc1)C

InChI:

InChI=1/C21H26N2O6/c1-23(13-19(24)22-15-6-8-16(26-2)9-7-15)20(25)12-14-10-17(27-3)21(29-5)18(11-14)28-4/h6-11H,12-13H2,1-5H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.391 kcal/mol

Physical Properties
Molecular Weight: 402.447 g/mol	logS: -3.68444	SlogP: 2.36057	Reactive groups: 0

Topological Properties
Globularity: 0.0490646	Sterimol/B1: 2.16027	Sterimol/B2: 2.46435	Sterimol/B3: 5.58224
Sterimol/B4: 9.07723	Sterimol/L: 20.1333

Surface and Volume Properties
Accessible surface: 717.983	Positive charged surface: 582.708	Negative charged surface: 135.276	Volume: 389.75
Hydrophobic surface: 624.408	Hydrophilic surface: 93.575

Pharmacophoric Properties
Hydrogen bond donors: 1	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.