MMsINC Database Search


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MMsINC code: MMs02310086

Type: Neutral
Formula: C₁₉H₂₀O₇

SMILES:

O1c2c(ccc(OC)c2)C(=O)C(OC)(O)C1(OC)c1ccc(OC)cc1

InChI:

InChI=1/C19H20O7/c1-22-13-7-5-12(6-8-13)19(25-4)18(21,24-3)17(20)15-10-9-14(23-2)11-16(15)26-19/h5-11,21H,1-4H3/t18-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.456 kcal/mol

Physical Properties
Molecular Weight: 360.362 g/mol	logS: -3.95233	SlogP: 2.4248	Reactive groups: 0

Topological Properties
Globularity: 0.0915623	Sterimol/B1: 2.80813	Sterimol/B2: 3.90622	Sterimol/B3: 5.01139
Sterimol/B4: 7.12203	Sterimol/L: 17.6782

Surface and Volume Properties
Accessible surface: 590.945	Positive charged surface: 453.249	Negative charged surface: 137.695	Volume: 328.75
Hydrophobic surface: 515.648	Hydrophilic surface: 75.297

Pharmacophoric Properties
Hydrogen bond donors: 1	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.