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MMsINC code: MMs02262720

Type: Neutral
Formula: C₁₈H₁₈O₆

SMILES:

O(C)c1c(OC)cc(cc1OC)\C=C(/C(O)=O)\c1ccc(O)cc1

InChI:

InChI=1/C18H18O6/c1-22-15-9-11(10-16(23-2)17(15)24-3)8-14(18(20)21)12-4-6-13(19)7-5-12/h4-10,19H,1-3H3,(H,20,21)/b14-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.978 kcal/mol

Physical Properties
Molecular Weight: 330.336 g/mol	logS: -3.42678	SlogP: 3.0432	Reactive groups: 0

Topological Properties
Globularity: 0.0842499	Sterimol/B1: 2.19181	Sterimol/B2: 4.09366	Sterimol/B3: 4.12889
Sterimol/B4: 9.47927	Sterimol/L: 16.9657

Surface and Volume Properties
Accessible surface: 579.089	Positive charged surface: 434.147	Negative charged surface: 144.942	Volume: 310.25
Hydrophobic surface: 442.477	Hydrophilic surface: 136.612

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02262721
NCID-ZINC01612317