MMsINC Database Search


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MMsINC code: MMs01820939

Type: Neutral
Formula: C₁₈H₁₈O₆

SMILES:

O(C(=O)c1ccccc1)CC(O)C(O)COC(=O)c1ccccc1

InChI:

InChI=1/C18H18O6/c19-15(11-23-17(21)13-7-3-1-4-8-13)16(20)12-24-18(22)14-9-5-2-6-10-14/h1-10,15-16,19-20H,11-12H2/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2762 kcal/mol

Physical Properties
Molecular Weight: 330.336 g/mol	logS: -3.5376	SlogP: 1.4222	Reactive groups: 0

Topological Properties
Globularity: 0.0141887	Sterimol/B1: 2.13505	Sterimol/B2: 3.38982	Sterimol/B3: 3.64421
Sterimol/B4: 4.75719	Sterimol/L: 21.0889

Surface and Volume Properties
Accessible surface: 616.745	Positive charged surface: 348.613	Negative charged surface: 268.132	Volume: 310
Hydrophobic surface: 471.748	Hydrophilic surface: 144.997

Pharmacophoric Properties
Hydrogen bond donors: 2	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.