MMsINC Database Search


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

MMsINC code: MMs01737233

Type: Neutral
Formula: C₁₆H₁₈O₅

SMILES:

O1c2c(cc(OC(C(OC(C)C)=O)C)cc2)C(=CC1=O)C

InChI:

InChI=1/C16H18O5/c1-9(2)19-16(18)11(4)20-12-5-6-14-13(8-12)10(3)7-15(17)21-14/h5-9,11H,1-4H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2081 kcal/mol

Physical Properties
Molecular Weight: 290.315 g/mol	logS: -4.54158	SlogP: 2.7278	Reactive groups: 0

Topological Properties
Globularity: 0.0522643	Sterimol/B1: 1.969	Sterimol/B2: 3.86195	Sterimol/B3: 3.9592
Sterimol/B4: 7.05107	Sterimol/L: 16.8131

Surface and Volume Properties
Accessible surface: 544.418	Positive charged surface: 325.526	Negative charged surface: 218.892	Volume: 277.75
Hydrophobic surface: 381.864	Hydrophilic surface: 162.554

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