MMsINC Database Search


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MMsINC code: MMs02240000

Type: Neutral
Formula: C₁₇H₂₀O₆

SMILES:

O(C)c1cc(cc(OC)c1O)Cc1cc(OC)c(O)c(OC)c1

InChI:

InChI=1/C17H20O6/c1-20-12-6-10(7-13(21-2)16(12)18)5-11-8-14(22-3)17(19)15(9-11)23-4/h6-9,18-19H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.977 kcal/mol

Physical Properties
Molecular Weight: 320.341 g/mol	logS: -2.97888	SlogP: 2.72297	Reactive groups: 0

Topological Properties
Globularity: 0.100635	Sterimol/B1: 2.35104	Sterimol/B2: 3.03431	Sterimol/B3: 4.12277
Sterimol/B4: 9.51601	Sterimol/L: 13.484

Surface and Volume Properties
Accessible surface: 561.322	Positive charged surface: 459.082	Negative charged surface: 102.24	Volume: 301.25
Hydrophobic surface: 431.259	Hydrophilic surface: 130.063

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.