MMsINC Database Search


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

MMsINC code: MMs03371237

Type: Neutral
Formula: C₁₆H₂₀O₅

SMILES:

O1C(CCCC1C)CC1OC(=O)c2c(C1)cc(O)cc2O

InChI:

InChI=1/C16H20O5/c1-9-3-2-4-12(20-9)8-13-6-10-5-11(17)7-14(18)15(10)16(19)21-13/h5,7,9,12-13,17-18H,2-4,6,8H2,1H3/t9-,12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8578 kcal/mol

Physical Properties
Molecular Weight: 292.331 g/mol	logS: -2.65235	SlogP: 2.52697	Reactive groups: 0

Topological Properties
Globularity: 0.10083	Sterimol/B1: 2.22632	Sterimol/B2: 2.39123	Sterimol/B3: 5.49675
Sterimol/B4: 5.95079	Sterimol/L: 15.095

Surface and Volume Properties
Accessible surface: 526.686	Positive charged surface: 368.855	Negative charged surface: 157.831	Volume: 276.5
Hydrophobic surface: 359.348	Hydrophilic surface: 167.338

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.