MMsINC Database Search


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

MMsINC code: MMs01389842

Type: Neutral
Formula: C₂₀H₂₁NO₄

SMILES:

O(C)c1ccc(cc1)CC(OCC(=O)N1c2c(CC1C)cccc2)=O

InChI:

InChI=1/C20H21NO4/c1-14-11-16-5-3-4-6-18(16)21(14)19(22)13-25-20(23)12-15-7-9-17(24-2)10-8-15/h3-10,14H,11-13H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.008 kcal/mol

Physical Properties
Molecular Weight: 339.391 g/mol	logS: -4.27998	SlogP: 2.75864	Reactive groups: 1

Topological Properties
Globularity: 0.0435706	Sterimol/B1: 2.28529	Sterimol/B2: 2.3822	Sterimol/B3: 5.06087
Sterimol/B4: 8.12569	Sterimol/L: 18.1493

Surface and Volume Properties
Accessible surface: 619.979	Positive charged surface: 413.505	Negative charged surface: 206.474	Volume: 329.375
Hydrophobic surface: 526.358	Hydrophilic surface: 93.621

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.