MMsINC Database Search


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MMsINC code: MMs01564471

Type: Neutral
Formula: C₂₃H₂₆N₂O₅

SMILES:

O(c1ccc(cc1)C(=O)NCC(OCC(=O)N1CCCCCC1)=O)c1ccccc1

InChI:

InChI=1/C23H26N2O5/c26-21(25-14-6-1-2-7-15-25)17-29-22(27)16-24-23(28)18-10-12-20(13-11-18)30-19-8-4-3-5-9-19/h3-5,8-13H,1-2,6-7,14-17H2,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.692 kcal/mol

Physical Properties
Molecular Weight: 410.47 g/mol	logS: -4.74439	SlogP: 3.1545	Reactive groups: 1

Topological Properties
Globularity: 0.0301781	Sterimol/B1: 2.20952	Sterimol/B2: 2.75294	Sterimol/B3: 5.00947
Sterimol/B4: 7.40774	Sterimol/L: 22.5165

Surface and Volume Properties
Accessible surface: 723.661	Positive charged surface: 467.342	Negative charged surface: 256.319	Volume: 394.625
Hydrophobic surface: 602.877	Hydrophilic surface: 120.784

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.