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MMsINC code: MMs03461456

Type: Neutral
Formula: C₂₀H₁₈O₆

SMILES:

O1c2c(cccc2)C(O)=C(C(CC(O)=O)c2ccc(OCC)cc2)C1=O

InChI:

InChI=1/C20H18O6/c1-2-25-13-9-7-12(8-10-13)15(11-17(21)22)18-19(23)14-5-3-4-6-16(14)26-20(18)24/h3-10,15,23H,2,11H2,1H3,(H,21,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.115 kcal/mol

Physical Properties
Molecular Weight: 354.358 g/mol	logS: -4.41395	SlogP: 3.5319	Reactive groups: 0

Topological Properties
Globularity: 0.145905	Sterimol/B1: 2.4301	Sterimol/B2: 3.90617	Sterimol/B3: 4.32835
Sterimol/B4: 8.78297	Sterimol/L: 15.9517

Surface and Volume Properties
Accessible surface: 588.611	Positive charged surface: 357.041	Negative charged surface: 231.571	Volume: 321.375
Hydrophobic surface: 403.011	Hydrophilic surface: 185.6

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03461457
PUBCHEM-ZINC05959450