MMsINC Database Search


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MMsINC code: MMs01878717

Type: Neutral
Formula: C₁₈H₂₀O₈

SMILES:

O1C(CO)C(O)C(O)C(O)C1Oc1cc2OC(=O)C3=C(CCC3)c2cc1

InChI:

InChI=1/C18H20O8/c19-7-13-14(20)15(21)16(22)18(26-13)24-8-4-5-10-9-2-1-3-11(9)17(23)25-12(10)6-8/h4-6,13-16,18-22H,1-3,7H2/t13-,14+,15+,16-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.281 kcal/mol

Physical Properties
Molecular Weight: 364.35 g/mol	logS: -2.94396	SlogP: -0.2782	Reactive groups: 0

Topological Properties
Globularity: 0.0498184	Sterimol/B1: 2.87893	Sterimol/B2: 3.79182	Sterimol/B3: 4.65646
Sterimol/B4: 5.36048	Sterimol/L: 16.3277

Surface and Volume Properties
Accessible surface: 585.393	Positive charged surface: 409.637	Negative charged surface: 175.756	Volume: 314.5
Hydrophobic surface: 352.37	Hydrophilic surface: 233.023

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.