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MMsINC code: MMs01877739

Type: Ionized
Formula: C₂₀H₁₇O₅-

SMILES:

O1c2c(ccc(OCc3cc(ccc3)C)c2)C(C)=C(CC(=O)[O-])C1=O

InChI:

InChI=1/C20H18O5/c1-12-4-3-5-14(8-12)11-24-15-6-7-16-13(2)17(10-19(21)22)20(23)25-18(16)9-15/h3-9H,10-11H2,1-2H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0168 kcal/mol

Physical Properties
Molecular Weight: 337.351 g/mol	logS: -5.5414	SlogP: 2.67292	Reactive groups: 0

Topological Properties
Globularity: 0.0280824	Sterimol/B1: 2.6571	Sterimol/B2: 3.40124	Sterimol/B3: 4.07138
Sterimol/B4: 5.19771	Sterimol/L: 19.3913

Surface and Volume Properties
Accessible surface: 596.141	Positive charged surface: 320.373	Negative charged surface: 275.768	Volume: 318.25
Hydrophobic surface: 447.99	Hydrophilic surface: 148.151

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs01877738
IBS-ZINC04046749