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MMsINC code: MMs01775368

Type: Ionized
Formula: C₂₁H₁₇O₅-

SMILES:

O1c2c(C3=C(CCC3)C1=O)c(OCc1ccc(cc1)C(=O)[O-])cc(c2)C

InChI:

InChI=1/C21H18O5/c1-12-9-17(25-11-13-5-7-14(8-6-13)20(22)23)19-15-3-2-4-16(15)21(24)26-18(19)10-12/h5-10H,2-4,11H2,1H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9877 kcal/mol

Physical Properties
Molecular Weight: 349.362 g/mol	logS: -6.05358	SlogP: 3.06042	Reactive groups: 0

Topological Properties
Globularity: 0.0693766	Sterimol/B1: 2.19225	Sterimol/B2: 3.57931	Sterimol/B3: 3.71731
Sterimol/B4: 9.90257	Sterimol/L: 15.4346

Surface and Volume Properties
Accessible surface: 589.309	Positive charged surface: 338.828	Negative charged surface: 250.481	Volume: 326.5
Hydrophobic surface: 432.714	Hydrophilic surface: 156.595

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:

MMs01775367
IBS-ZINC01797601