MMsINC Database Search


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

MMsINC code: MMs00313955

Type: Neutral
Formula: C₂₅H₂₁NO₄

SMILES:

O1c2c(C=C(C(=O)N(Cc3ccc(OC)cc3)c3ccccc3C)C1=O)cccc2

InChI:

InChI=1/C25H21NO4/c1-17-7-3-5-9-22(17)26(16-18-11-13-20(29-2)14-12-18)24(27)21-15-19-8-4-6-10-23(19)30-25(21)28/h3-15H,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=231.617 kcal/mol

Physical Properties
Molecular Weight: 399.446 g/mol	logS: -6.64978	SlogP: 4.80582	Reactive groups: 0

Topological Properties
Globularity: 0.0882744	Sterimol/B1: 2.45652	Sterimol/B2: 5.27761	Sterimol/B3: 5.47717
Sterimol/B4: 5.71692	Sterimol/L: 18.2123

Surface and Volume Properties
Accessible surface: 620.404	Positive charged surface: 402.07	Negative charged surface: 218.334	Volume: 380.625
Hydrophobic surface: 567.305	Hydrophilic surface: 53.099

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.