MMsINC Database Search


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

MMsINC code: MMs00884114

Type: Neutral
Formula: C₂₅H₁₉NO₅

SMILES:

O1c2c(OC1)cc1N(C=C(C(=O)c3ccc(OC)cc3)C(=O)c1c2)Cc1ccccc1

InChI:

InChI=1/C25H19NO5/c1-29-18-9-7-17(8-10-18)24(27)20-14-26(13-16-5-3-2-4-6-16)21-12-23-22(30-15-31-23)11-19(21)25(20)28/h2-12,14H,13,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.938 kcal/mol

Physical Properties
Molecular Weight: 413.429 g/mol	logS: -5.92083	SlogP: 4.66	Reactive groups: 1

Topological Properties
Globularity: 0.067322	Sterimol/B1: 2.60843	Sterimol/B2: 4.85583	Sterimol/B3: 6.22283
Sterimol/B4: 7.22521	Sterimol/L: 17.6372

Surface and Volume Properties
Accessible surface: 667.695	Positive charged surface: 409.198	Negative charged surface: 258.497	Volume: 382.375
Hydrophobic surface: 531.447	Hydrophilic surface: 136.248

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.