MMsINC Database Search


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MMsINC code: MMs03171604

Type: Neutral
Formula: C₂₀H₂₄O₆

SMILES:

O1C(COCc2ccccc2)C(O)C(OCc2ccccc2)C(O)C1O

InChI:

InChI=1/C20H24O6/c21-17-16(13-24-11-14-7-3-1-4-8-14)26-20(23)18(22)19(17)25-12-15-9-5-2-6-10-15/h1-10,16-23H,11-13H2/t16-,17+,18-,19-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.7 kcal/mol

Physical Properties
Molecular Weight: 360.406 g/mol	logS: -2.97621	SlogP: 1.7604	Reactive groups: 0

Topological Properties
Globularity: 0.125166	Sterimol/B1: 3.21841	Sterimol/B2: 3.85379	Sterimol/B3: 4.73014
Sterimol/B4: 7.38691	Sterimol/L: 15.812

Surface and Volume Properties
Accessible surface: 650.354	Positive charged surface: 435.061	Negative charged surface: 215.293	Volume: 345.5
Hydrophobic surface: 518.199	Hydrophilic surface: 132.155

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.