MMsINC Database Search


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

MMsINC code: MMs01455477

Type: Neutral
Formula: C₁₈H₁₉NO₅

SMILES:

O1CCOc2c1cc(NC(=O)COc1ccccc1OCC)cc2

InChI:

InChI=1/C18H19NO5/c1-2-21-14-5-3-4-6-15(14)24-12-18(20)19-13-7-8-16-17(11-13)23-10-9-22-16/h3-8,11H,2,9-10,12H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.517 kcal/mol

Physical Properties
Molecular Weight: 329.352 g/mol	logS: -4.05888	SlogP: 2.874	Reactive groups: 0

Topological Properties
Globularity: 0.0207308	Sterimol/B1: 2.09342	Sterimol/B2: 3.18503	Sterimol/B3: 3.36666
Sterimol/B4: 8.92754	Sterimol/L: 18.0975

Surface and Volume Properties
Accessible surface: 610.551	Positive charged surface: 422.807	Negative charged surface: 187.744	Volume: 308.625
Hydrophobic surface: 505.359	Hydrophilic surface: 105.192

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.