MMsINC Database Search


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

MMsINC code: MMs02225254

Type: Neutral
Formula: C₁₆H₁₉NO₆

SMILES:

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

InChI:

InChI=1/C16H19NO6/c1-9(18)14(17-10(2)19)7-13-5-6-15(22-11(3)20)16(8-13)23-12(4)21/h5-6,8,14H,7H2,1-4H3,(H,17,19)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2712 kcal/mol

Physical Properties
Molecular Weight: 321.329 g/mol	logS: -2.64559	SlogP: 1.17337	Reactive groups: 0

Topological Properties
Globularity: 0.199833	Sterimol/B1: 3.43626	Sterimol/B2: 4.02628	Sterimol/B3: 5.01371
Sterimol/B4: 6.47591	Sterimol/L: 14.8858

Surface and Volume Properties
Accessible surface: 581.575	Positive charged surface: 328.465	Negative charged surface: 253.11	Volume: 301
Hydrophobic surface: 435.773	Hydrophilic surface: 145.802

Pharmacophoric Properties
Hydrogen bond donors: 1	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.