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MMsINC code: MMs01876557

Type: Neutral
Formula: C₂₀H₁₈O₅

SMILES:

O1c2c(ccc(OC(C(O)=O)c3ccccc3)c2C)C(C)=C(C)C1=O

InChI:

InChI=1/C20H18O5/c1-11-12(2)20(23)25-17-13(3)16(10-9-15(11)17)24-18(19(21)22)14-7-5-4-6-8-14/h4-10,18H,1-3H3,(H,21,22)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.967 kcal/mol

Physical Properties
Molecular Weight: 338.359 g/mol	logS: -5.09294	SlogP: 4.00762	Reactive groups: 0

Topological Properties
Globularity: 0.0553569	Sterimol/B1: 2.31506	Sterimol/B2: 3.33875	Sterimol/B3: 4.63088
Sterimol/B4: 6.78916	Sterimol/L: 16.977

Surface and Volume Properties
Accessible surface: 575.703	Positive charged surface: 328.029	Negative charged surface: 247.674	Volume: 318.125
Hydrophobic surface: 443.491	Hydrophilic surface: 132.212

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

MMs01876558
IBS-ZINC04039262