MMsINC Database Search


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MMsINC code: MMs02742336

Type: Neutral
Formula: C₁₉H₂₄O₆

SMILES:

O(C)c1cc(ccc1OC)C(C(O)c1cc(OC)c(OC)cc1)CO

InChI:

InChI=1/C19H24O6/c1-22-15-7-5-12(9-17(15)24-3)14(11-20)19(21)13-6-8-16(23-2)18(10-13)25-4/h5-10,14,19-21H,11H2,1-4H3/t14-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.17 kcal/mol

Physical Properties
Molecular Weight: 348.395 g/mol	logS: -2.85881	SlogP: 2.626	Reactive groups: 0

Topological Properties
Globularity: 0.0684957	Sterimol/B1: 2.87939	Sterimol/B2: 3.74538	Sterimol/B3: 5.63731
Sterimol/B4: 7.23472	Sterimol/L: 17.9322

Surface and Volume Properties
Accessible surface: 624.693	Positive charged surface: 499.414	Negative charged surface: 125.279	Volume: 334.625
Hydrophobic surface: 506.85	Hydrophilic surface: 117.843

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