MMsINC Database Search


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

MMsINC code: MMs01038511

Type: Neutral
Formula: C₁₉H₁₉NO₅

SMILES:

O1c2c(N(CC1C(OC)=O)C(=O)COc1ccccc1C)cccc2

InChI:

InChI=1/C19H19NO5/c1-13-7-3-5-9-15(13)24-12-18(21)20-11-17(19(22)23-2)25-16-10-6-4-8-14(16)20/h3-10,17H,11-12H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.895 kcal/mol

Physical Properties
Molecular Weight: 341.363 g/mol	logS: -4.09356	SlogP: 2.34102	Reactive groups: 0

Topological Properties
Globularity: 0.0205185	Sterimol/B1: 2.55381	Sterimol/B2: 3.44625	Sterimol/B3: 4.06946
Sterimol/B4: 9.34403	Sterimol/L: 15.5405

Surface and Volume Properties
Accessible surface: 609.485	Positive charged surface: 391.775	Negative charged surface: 217.71	Volume: 322.625
Hydrophobic surface: 533.864	Hydrophilic surface: 75.621

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.