MMsINC Database Search


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MMsINC code: MMs02732277

Type: Neutral
Formula: C₂₀H₂₀O₆

SMILES:

O1CC(OCC1COC(=O)c1ccccc1)COC(=O)c1ccccc1

InChI:

InChI=1/C20H20O6/c21-19(15-7-3-1-4-8-15)25-13-17-11-24-18(12-23-17)14-26-20(22)16-9-5-2-6-10-16/h1-10,17-18H,11-14H2/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.842 kcal/mol

Physical Properties
Molecular Weight: 356.374 g/mol	logS: -4.3768	SlogP: 2.4844	Reactive groups: 0

Topological Properties
Globularity: 0.0413304	Sterimol/B1: 3.26179	Sterimol/B2: 3.71936	Sterimol/B3: 3.8947
Sterimol/B4: 5.75653	Sterimol/L: 21.1792

Surface and Volume Properties
Accessible surface: 649.155	Positive charged surface: 400.547	Negative charged surface: 248.608	Volume: 337.75
Hydrophobic surface: 554.154	Hydrophilic surface: 95.001

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

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.