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MMsINC code: MMs01876560

Type: Ionized
Formula: C₂₀H₁₇O₅-

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)/p-1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.271 kcal/mol

Physical Properties
Molecular Weight: 337.351 g/mol	logS: -5.35339	SlogP: 2.67292	Reactive groups: 0

Topological Properties
Globularity: 0.04021	Sterimol/B1: 2.78915	Sterimol/B2: 3.09154	Sterimol/B3: 4.74065
Sterimol/B4: 6.63189	Sterimol/L: 17.1378

Surface and Volume Properties
Accessible surface: 574.742	Positive charged surface: 305.805	Negative charged surface: 268.937	Volume: 319.5
Hydrophobic surface: 449.691	Hydrophilic surface: 125.051

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01876559
IBS-ZINC04039263