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MMsINC code: MMs01875951

Type: Neutral
Formula: C₂₀H₁₈O₅

SMILES:

O1c2c(ccc(OCc3ccc(cc3)C(O)=O)c2C)C(C)=C(C)C1=O

InChI:

InChI=1/C20H18O5/c1-11-12(2)20(23)25-18-13(3)17(9-8-16(11)18)24-10-14-4-6-15(7-5-14)19(21)22/h4-9H,10H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4274 kcal/mol

Physical Properties
Molecular Weight: 338.359 g/mol	logS: -5.0665	SlogP: 4.25102	Reactive groups: 0

Topological Properties
Globularity: 0.035667	Sterimol/B1: 2.07194	Sterimol/B2: 3.49095	Sterimol/B3: 3.79645
Sterimol/B4: 6.54442	Sterimol/L: 19.0678

Surface and Volume Properties
Accessible surface: 597.306	Positive charged surface: 350.513	Negative charged surface: 246.793	Volume: 318.125
Hydrophobic surface: 444.538	Hydrophilic surface: 152.768

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs01875952
IBS-ZINC04029451