MMsINC Database Search


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MMsINC code: MMs02274722

Type: Neutral
Formula: C₂₀H₂₆O₈

SMILES:

O(C)c1c(-c2c(OC)c(OC)c(OC)cc2CO)c(cc(OC)c1OC)CO

InChI:

InChI=1/C20H26O8/c1-23-13-7-11(9-21)15(19(27-5)17(13)25-3)16-12(10-22)8-14(24-2)18(26-4)20(16)28-6/h7-8,21-22H,9-10H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.375 kcal/mol

Physical Properties
Molecular Weight: 394.42 g/mol	logS: -3.65558	SlogP: 2.9226	Reactive groups: 0

Topological Properties
Globularity: 0.302595	Sterimol/B1: 3.73113	Sterimol/B2: 4.39867	Sterimol/B3: 5.57388
Sterimol/B4: 6.09558	Sterimol/L: 16.2274

Surface and Volume Properties
Accessible surface: 642.989	Positive charged surface: 572.417	Negative charged surface: 70.5717	Volume: 373
Hydrophobic surface: 509.851	Hydrophilic surface: 133.138

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 8	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.