MMsINC Database Search


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MMsINC code: MMs02629168

Type: Neutral
Formula: C₁₆H₂₀O₅

SMILES:

O1C2C3C(C3CO)C(OC2COC1c1ccccc1)OC

InChI:

InChI=1/C16H20O5/c1-18-16-13-10(7-17)12(13)14-11(20-16)8-19-15(21-14)9-5-3-2-4-6-9/h2-6,10-17H,7-8H2,1H3/t10-,11-,12-,13+,14-,15+,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4304 kcal/mol

Physical Properties
Molecular Weight: 292.331 g/mol	logS: -2.16343	SlogP: 1.4219	Reactive groups: 0

Topological Properties
Globularity: 0.205864	Sterimol/B1: 2.41476	Sterimol/B2: 2.43469	Sterimol/B3: 5.74135
Sterimol/B4: 7.79849	Sterimol/L: 12.2086

Surface and Volume Properties
Accessible surface: 516.378	Positive charged surface: 389.927	Negative charged surface: 126.45	Volume: 278
Hydrophobic surface: 417.413	Hydrophilic surface: 98.965

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 7

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.