MMsINC Database Search


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

MMsINC code: MMs00574676

Type: Neutral
Formula: C₁₈H₂₁NO₆

SMILES:

O(C)c1c(OC)cc(NC(=O)COc2ccccc2OC)cc1OC

InChI:

InChI=1/C18H21NO6/c1-21-13-7-5-6-8-14(13)25-11-17(20)19-12-9-15(22-2)18(24-4)16(10-12)23-3/h5-10H,11H2,1-4H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.138 kcal/mol

Physical Properties
Molecular Weight: 347.367 g/mol	logS: -3.63321	SlogP: 2.7385	Reactive groups: 0

Topological Properties
Globularity: 0.0275657	Sterimol/B1: 2.25948	Sterimol/B2: 3.58833	Sterimol/B3: 4.06143
Sterimol/B4: 7.53465	Sterimol/L: 18.2522

Surface and Volume Properties
Accessible surface: 634.21	Positive charged surface: 504.066	Negative charged surface: 130.144	Volume: 328.875
Hydrophobic surface: 557.498	Hydrophilic surface: 76.712

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.