MMsINC Database Search


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MMsINC code: MMs02259595

Type: Neutral
Formula: C₁₉H₂₀O₇

SMILES:

O1c2c(cc3OCOc3c2)C(CC1(O)C)c1cc(OC)c(O)c(OC)c1

InChI:

InChI=1/C19H20O7/c1-19(21)8-12(10-4-16(22-2)18(20)17(5-10)23-3)11-6-14-15(25-9-24-14)7-13(11)26-19/h4-7,12,20-21H,8-9H2,1-3H3/t12-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.86 kcal/mol

Physical Properties
Molecular Weight: 360.362 g/mol	logS: -3.3379	SlogP: 2.761	Reactive groups: 0

Topological Properties
Globularity: 0.420762	Sterimol/B1: 2.34184	Sterimol/B2: 4.25471	Sterimol/B3: 6.33815
Sterimol/B4: 9.3422	Sterimol/L: 12.4752

Surface and Volume Properties
Accessible surface: 580.179	Positive charged surface: 435.708	Negative charged surface: 144.472	Volume: 322.375
Hydrophobic surface: 389.661	Hydrophilic surface: 190.518

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.