MMsINC Database Search


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

MMsINC code: MMs00590264

Type: Neutral
Formula: C₂₀H₂₅NO₄

SMILES:

O(CC(=O)NCCc1cc(OC)c(OC)cc1)c1ccccc1CC

InChI:

InChI=1/C20H25NO4/c1-4-16-7-5-6-8-17(16)25-14-20(22)21-12-11-15-9-10-18(23-2)19(13-15)24-3/h5-10,13H,4,11-12,14H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6437 kcal/mol

Physical Properties
Molecular Weight: 343.423 g/mol	logS: -4.21365	SlogP: 3.00384	Reactive groups: 0

Topological Properties
Globularity: 0.0719698	Sterimol/B1: 2.3244	Sterimol/B2: 3.6384	Sterimol/B3: 5.43552
Sterimol/B4: 6.86169	Sterimol/L: 20.4679

Surface and Volume Properties
Accessible surface: 669.471	Positive charged surface: 488.237	Negative charged surface: 181.234	Volume: 348.875
Hydrophobic surface: 576.481	Hydrophilic surface: 92.99

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.