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MMsINC code: MMs03375440

Type: Neutral
Formula: C₁₉H₂₂O₆

SMILES:

O1c2c(c(O)c(\C=C\C(O)=O)c(O)c2C(C=C)(C)C)C(=O)CC1(C)C

InChI:

InChI=1/C19H22O6/c1-6-18(2,3)14-16(24)10(7-8-12(21)22)15(23)13-11(20)9-19(4,5)25-17(13)14/h6-8,23-24H,1,9H2,2-5H3,(H,21,22)/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.599 kcal/mol

Physical Properties
Molecular Weight: 346.379 g/mol	logS: -4.36527	SlogP: 3.403	Reactive groups: 0

Topological Properties
Globularity: 0.118047	Sterimol/B1: 3.11341	Sterimol/B2: 4.0138	Sterimol/B3: 4.12956
Sterimol/B4: 6.91872	Sterimol/L: 14.9869

Surface and Volume Properties
Accessible surface: 552.312	Positive charged surface: 341.43	Negative charged surface: 210.882	Volume: 323.625
Hydrophobic surface: 272.083	Hydrophilic surface: 280.229

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs03375441
PUBCHEM-ZINC05762112