MMsINC Database Search


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MMsINC code: MMs02346130

Type: Neutral
Formula: C₁₈H₂₂O₆

SMILES:

O(C)c1c(-c2ccc(OC)cc2CO)c(cc(OC)c1OC)CO

InChI:

InChI=1/C18H22O6/c1-21-13-5-6-14(11(7-13)9-19)16-12(10-20)8-15(22-2)17(23-3)18(16)24-4/h5-8,19-20H,9-10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.146 kcal/mol

Physical Properties
Molecular Weight: 334.368 g/mol	logS: -3.55482	SlogP: 2.9054	Reactive groups: 0

Topological Properties
Globularity: 0.200706	Sterimol/B1: 2.82837	Sterimol/B2: 5.28638	Sterimol/B3: 5.91317
Sterimol/B4: 6.57233	Sterimol/L: 16.1943

Surface and Volume Properties
Accessible surface: 576.762	Positive charged surface: 484.281	Negative charged surface: 92.1939	Volume: 319.625
Hydrophobic surface: 442.462	Hydrophilic surface: 134.3

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.