MMsINC Database Search


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

MMsINC code: MMs00699682

Type: Neutral
Formula: C₁₆H₁₆O₆

SMILES:

o1c2c(cc(OCC(OCC=C)=O)cc2)c(C(OC)=O)c1C

InChI:

InChI=1/C16H16O6/c1-4-7-20-14(17)9-21-11-5-6-13-12(8-11)15(10(2)22-13)16(18)19-3/h4-6,8H,1,7,9H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.043 kcal/mol

Physical Properties
Molecular Weight: 304.298 g/mol	logS: -4.48011	SlogP: 2.63582	Reactive groups: 1

Topological Properties
Globularity: 0.0148103	Sterimol/B1: 2.7488	Sterimol/B2: 3.30229	Sterimol/B3: 3.66349
Sterimol/B4: 6.7796	Sterimol/L: 18.584

Surface and Volume Properties
Accessible surface: 590.651	Positive charged surface: 359.726	Negative charged surface: 225.389	Volume: 282.75
Hydrophobic surface: 429.725	Hydrophilic surface: 160.926

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.