MMsINC Database Search


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

MMsINC code: MMs01873883

Type: Neutral
Formula: C₂₅H₁₉NO₅

SMILES:

O1c2c(C(=O)c3c1cccc3)c(O)cc(OCC(=O)c1c3c(n(C)c1C)cccc3)c2

InChI:

InChI=1/C25H19NO5/c1-14-23(16-7-3-5-9-18(16)26(14)2)20(28)13-30-15-11-19(27)24-22(12-15)31-21-10-6-4-8-17(21)25(24)29/h3-12,27H,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.048 kcal/mol

Physical Properties
Molecular Weight: 413.429 g/mol	logS: -6.29162	SlogP: 5.14992	Reactive groups: 0

Topological Properties
Globularity: 0.00617803	Sterimol/B1: 1.969	Sterimol/B2: 2.52131	Sterimol/B3: 2.59669
Sterimol/B4: 8.52061	Sterimol/L: 20.2404

Surface and Volume Properties
Accessible surface: 669.224	Positive charged surface: 387.141	Negative charged surface: 276.547	Volume: 380.5
Hydrophobic surface: 552.33	Hydrophilic surface: 116.894

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.