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MMsINC code: MMs00295841

Type: Neutral
Formula: C₁₈H₂₀O₆

SMILES:

O1c2cc(ccc2OC1)C1C(C(=O)C)C(O)(CC(O)=C1C(=O)C)C

InChI:

InChI=1/C18H20O6/c1-9(19)15-12(21)7-18(3,22)17(10(2)20)16(15)11-4-5-13-14(6-11)24-8-23-13/h4-6,16-17,21-22H,7-8H2,1-3H3/t16-,17+,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3305 kcal/mol

Physical Properties
Molecular Weight: 332.352 g/mol	logS: -2.02839	SlogP: 2.2599	Reactive groups: 1

Topological Properties
Globularity: 0.193176	Sterimol/B1: 2.16932	Sterimol/B2: 2.58404	Sterimol/B3: 5.34606
Sterimol/B4: 9.03177	Sterimol/L: 13.6814

Surface and Volume Properties
Accessible surface: 523.429	Positive charged surface: 332.845	Negative charged surface: 190.583	Volume: 304
Hydrophobic surface: 341.123	Hydrophilic surface: 182.306

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs00295842
ASINEX-ZINC04008641