MMsINC Database Search


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MMsINC code: MMs02371541

Type: Neutral
Formula: C₂₀H₂₄O₈

SMILES:

O(C)c1c(O)c(ccc1OC)C(C(=O)c1ccc(OC)cc1O)C(OC)OC

InChI:

InChI=1/C20H24O8/c1-24-11-6-7-12(14(21)10-11)17(22)16(20(27-4)28-5)13-8-9-15(25-2)19(26-3)18(13)23/h6-10,16,20-21,23H,1-5H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.043 kcal/mol

Physical Properties
Molecular Weight: 392.404 g/mol	logS: -2.98697	SlogP: 2.709	Reactive groups: 0

Topological Properties
Globularity: 0.17215	Sterimol/B1: 3.57128	Sterimol/B2: 4.0006	Sterimol/B3: 5.65128
Sterimol/B4: 6.65178	Sterimol/L: 17.9204

Surface and Volume Properties
Accessible surface: 658.038	Positive charged surface: 538.891	Negative charged surface: 119.147	Volume: 364
Hydrophobic surface: 531.76	Hydrophilic surface: 126.278

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.