MMsINC Database Search


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

MMsINC code: MMs03484910

Type: Neutral
Formula: C₂₅H₂₅NO₄

SMILES:

O(C)c1c(OC)cc(cc1OC)\C=C/C(=O)NC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C25H25NO4/c1-28-21-16-18(17-22(29-2)25(21)30-3)14-15-23(27)26-24(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-17,24H,1-3H3,(H,26,27)/b15-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.419 kcal/mol

Physical Properties
Molecular Weight: 403.478 g/mol	logS: -5.72377	SlogP: 4.7269	Reactive groups: 0

Topological Properties
Globularity: 0.159572	Sterimol/B1: 3.5852	Sterimol/B2: 4.72583	Sterimol/B3: 5.53731
Sterimol/B4: 8.33058	Sterimol/L: 16.4825

Surface and Volume Properties
Accessible surface: 701.203	Positive charged surface: 484.239	Negative charged surface: 216.964	Volume: 404.375
Hydrophobic surface: 670.29	Hydrophilic surface: 30.913

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.