MMsINC Database Search


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

MMsINC code: MMs00613198

Type: Neutral
Formula: C₁₇H₁₉NO₅

SMILES:

O(C)c1cc(OC)ccc1NC(=O)COc1ccc(OC)cc1

InChI:

InChI=1/C17H19NO5/c1-20-12-4-6-13(7-5-12)23-11-17(19)18-15-9-8-14(21-2)10-16(15)22-3/h4-10H,11H2,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.455 kcal/mol

Physical Properties
Molecular Weight: 317.341 g/mol	logS: -3.58283	SlogP: 2.7299	Reactive groups: 0

Topological Properties
Globularity: 0.0135095	Sterimol/B1: 2.51292	Sterimol/B2: 3.14065	Sterimol/B3: 5.11884
Sterimol/B4: 5.21709	Sterimol/L: 20.0125

Surface and Volume Properties
Accessible surface: 595.665	Positive charged surface: 444.375	Negative charged surface: 151.29	Volume: 302
Hydrophobic surface: 516.469	Hydrophilic surface: 79.196

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.