MMsINC Database Search


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

MMsINC code: MMs00672465

Type: Neutral
Formula: C₂₁H₂₇NO₄

SMILES:

O(C)c1cc(ccc1OC)CCNC(=O)COc1ccc(cc1)C(C)C

InChI:

InChI=1/C21H27NO4/c1-15(2)17-6-8-18(9-7-17)26-14-21(23)22-12-11-16-5-10-19(24-3)20(13-16)25-4/h5-10,13,15H,11-12,14H2,1-4H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.411 kcal/mol

Physical Properties
Molecular Weight: 357.45 g/mol	logS: -5.04232	SlogP: 3.56487	Reactive groups: 0

Topological Properties
Globularity: 0.0298542	Sterimol/B1: 2.94817	Sterimol/B2: 4.2237	Sterimol/B3: 4.92078
Sterimol/B4: 5.27532	Sterimol/L: 22.5918

Surface and Volume Properties
Accessible surface: 698.642	Positive charged surface: 512.789	Negative charged surface: 185.853	Volume: 365.75
Hydrophobic surface: 577.22	Hydrophilic surface: 121.422

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.