MMsINC Database Search


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

MMsINC code: MMs01946571

Type: Neutral
Formula: C₂₃H₂₉NO₅

SMILES:

O(CC)c1cc(ccc1OCC)C(=O)N1CCc2c(cc(OC)c(OC)c2)C1C

InChI:

InChI=1/C23H29NO5/c1-6-28-19-9-8-17(13-22(19)29-7-2)23(25)24-11-10-16-12-20(26-4)21(27-5)14-18(16)15(24)3/h8-9,12-15H,6-7,10-11H2,1-5H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.827 kcal/mol

Physical Properties
Molecular Weight: 399.487 g/mol	logS: -4.55994	SlogP: 4.35617	Reactive groups: 0

Topological Properties
Globularity: 0.170368	Sterimol/B1: 2.82923	Sterimol/B2: 4.19777	Sterimol/B3: 5.21467
Sterimol/B4: 9.03871	Sterimol/L: 17.1204

Surface and Volume Properties
Accessible surface: 709.968	Positive charged surface: 537.379	Negative charged surface: 172.589	Volume: 392.25
Hydrophobic surface: 586.478	Hydrophilic surface: 123.49

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.