MMsINC Database Search


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MMsINC code: MMs02091139

Type: Neutral
Formula: C₂₂H₂₈N₂O₆

SMILES:

O(C)c1cc(ccc1OC)-c1c(C(OCC)=O)c([nH]c1C(=O)C(=O)N(CC)CC)C

InChI:

InChI=1/C22H28N2O6/c1-7-24(8-2)21(26)20(25)19-18(17(13(4)23-19)22(27)30-9-3)14-10-11-15(28-5)16(12-14)29-6/h10-12,23H,7-9H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.205 kcal/mol

Physical Properties
Molecular Weight: 416.474 g/mol	logS: -4.5564	SlogP: 3.23512	Reactive groups: 0

Topological Properties
Globularity: 0.160473	Sterimol/B1: 4.27459	Sterimol/B2: 5.07086	Sterimol/B3: 5.41742
Sterimol/B4: 8.80923	Sterimol/L: 16.9976

Surface and Volume Properties
Accessible surface: 715.442	Positive charged surface: 532.778	Negative charged surface: 182.664	Volume: 403.125
Hydrophobic surface: 558.077	Hydrophilic surface: 157.365

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.