MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00939472

Type: Neutral
Formula: C₂₆H₂₃NO₄

SMILES:

O(C(=O)c1ccccc1C)c1cc2c(n(c(C)c2C(OCC)=O)-c2ccccc2)cc1

InChI:

InChI=1/C26H23NO4/c1-4-30-26(29)24-18(3)27(19-11-6-5-7-12-19)23-15-14-20(16-22(23)24)31-25(28)21-13-9-8-10-17(21)2/h5-16H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.909 kcal/mol

Physical Properties
Molecular Weight: 413.473 g/mol	logS: -7.00296	SlogP: 5.64324	Reactive groups: 0

Topological Properties
Globularity: 0.085043	Sterimol/B1: 2.49863	Sterimol/B2: 3.4095	Sterimol/B3: 5.22803
Sterimol/B4: 11.9711	Sterimol/L: 18.3606

Surface and Volume Properties
Accessible surface: 732.987	Positive charged surface: 420.656	Negative charged surface: 306.663	Volume: 404.5
Hydrophobic surface: 653.944	Hydrophilic surface: 79.043

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.