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MMsINC code: MMs03331856

Type: Neutral
Formula: C₂₀H₁₈O₆

SMILES:

O1c2c(C(=CC1=O)CCC(O)=O)c(OC)cc(OCc1ccccc1)c2

InChI:

InChI=1/C20H18O6/c1-24-16-10-15(25-12-13-5-3-2-4-6-13)11-17-20(16)14(7-8-18(21)22)9-19(23)26-17/h2-6,9-11H,7-8,12H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.511 kcal/mol

Physical Properties
Molecular Weight: 354.358 g/mol	logS: -4.40893	SlogP: 3.7078	Reactive groups: 0

Topological Properties
Globularity: 0.0532643	Sterimol/B1: 2.12988	Sterimol/B2: 2.65657	Sterimol/B3: 4.57146
Sterimol/B4: 9.2207	Sterimol/L: 17.748

Surface and Volume Properties
Accessible surface: 600.658	Positive charged surface: 362.078	Negative charged surface: 238.58	Volume: 325.625
Hydrophobic surface: 431.346	Hydrophilic surface: 169.312

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs03331857
PUBCHEM-ZINC05639608