MMsINC Database Search


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

MMsINC code: MMs02429735

Type: Neutral
Formula: C₁₆H₁₆O₅

SMILES:

O(C(=O)C)C1C2C(CC=C1)C(=O)c1c(C2O)c(O)ccc1

InChI:

InChI=1/C16H16O5/c1-8(17)21-12-7-3-5-10-14(12)16(20)13-9(15(10)19)4-2-6-11(13)18/h2-4,6-7,10,12,14,16,18,20H,5H2,1H3/t10-,12+,14-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6534 kcal/mol

Physical Properties
Molecular Weight: 288.299 g/mol	logS: -2.03262	SlogP: 1.8414	Reactive groups: 0

Topological Properties
Globularity: 0.135332	Sterimol/B1: 2.73847	Sterimol/B2: 3.16103	Sterimol/B3: 4.32108
Sterimol/B4: 6.54876	Sterimol/L: 13.913

Surface and Volume Properties
Accessible surface: 483.127	Positive charged surface: 294.819	Negative charged surface: 188.308	Volume: 261
Hydrophobic surface: 320.249	Hydrophilic surface: 162.878

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.