MMsINC Database Search


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MMsINC code: MMs00017292

Type: Neutral
Formula: C₁₈H₂₀O₅

SMILES:

O1CCOc2c(OCCOc3c(OCC1)cccc3)cccc2

InChI:

InChI=1/C18H20O5/c1-3-7-17-15(5-1)20-11-9-19-10-12-21-16-6-2-4-8-18(16)23-14-13-22-17/h1-8H,9-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.861 kcal/mol

Physical Properties
Molecular Weight: 316.353 g/mol	logS: -3.67222	SlogP: 2.9322	Reactive groups: 0

Topological Properties
Globularity: 0.0293964	Sterimol/B1: 2.85728	Sterimol/B2: 2.96368	Sterimol/B3: 4.28257
Sterimol/B4: 6.10739	Sterimol/L: 15.8705

Surface and Volume Properties
Accessible surface: 542.737	Positive charged surface: 381.289	Negative charged surface: 161.448	Volume: 304.75
Hydrophobic surface: 519.125	Hydrophilic surface: 23.612

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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

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Ions/Tautomers related molecules: no related molecules available.