MMsINC Database Search


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

MMsINC code: MMs01231028

Type: Neutral
Formula: C₁₈H₂₁NO₄

SMILES:

O(C)c1cc(NC(=O)COc2ccc(cc2)CC)ccc1OC

InChI:

InChI=1/C18H21NO4/c1-4-13-5-8-15(9-6-13)23-12-18(20)19-14-7-10-16(21-2)17(11-14)22-3/h5-11H,4,12H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.994 kcal/mol

Physical Properties
Molecular Weight: 315.369 g/mol	logS: -4.52159	SlogP: 3.28367	Reactive groups: 0

Topological Properties
Globularity: 0.01834	Sterimol/B1: 2.33819	Sterimol/B2: 3.94288	Sterimol/B3: 4.66222
Sterimol/B4: 4.90437	Sterimol/L: 20.0421

Surface and Volume Properties
Accessible surface: 614.742	Positive charged surface: 443.474	Negative charged surface: 171.268	Volume: 314
Hydrophobic surface: 518.928	Hydrophilic surface: 95.814

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.