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MMsINC code: MMs03297830

Type: Neutral
Formula: C₂₆H₂₇NO₄

SMILES:

O(C)c1cc2c(cc1OC)CN(CC2c1ccccc1)CC(=O)c1ccc(OC)cc1

InChI:

InChI=1/C26H27NO4/c1-29-21-11-9-19(10-12-21)24(28)17-27-15-20-13-25(30-2)26(31-3)14-22(20)23(16-27)18-7-5-4-6-8-18/h4-14,23H,15-17H2,1-3H3/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.167 kcal/mol

Physical Properties
Molecular Weight: 417.505 g/mol	logS: -5.33305	SlogP: 4.8092	Reactive groups: 0

Topological Properties
Globularity: 0.0488701	Sterimol/B1: 3.68157	Sterimol/B2: 4.11303	Sterimol/B3: 5.27011
Sterimol/B4: 8.38441	Sterimol/L: 20.166

Surface and Volume Properties
Accessible surface: 714.809	Positive charged surface: 516.62	Negative charged surface: 198.189	Volume: 413.375
Hydrophobic surface: 657.43	Hydrophilic surface: 57.379

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03297831
PUBCHEM-ZINC05526870