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MMsINC code: MMs01783188

Type: Ionized
Formula: C₂₁H₁₉O₅-

SMILES:

O1c2c(ccc(OCc3ccc(cc3)C)c2)C(C)=C(CCC(=O)[O-])C1=O

InChI:

InChI=1/C21H20O5/c1-13-3-5-15(6-4-13)12-25-16-7-8-17-14(2)18(9-10-20(22)23)21(24)26-19(17)11-16/h3-8,11H,9-10,12H2,1-2H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7993 kcal/mol

Physical Properties
Molecular Weight: 351.378 g/mol	logS: -5.42332	SlogP: 3.06302	Reactive groups: 0

Topological Properties
Globularity: 0.0205358	Sterimol/B1: 3.05967	Sterimol/B2: 3.37861	Sterimol/B3: 3.45421
Sterimol/B4: 5.24511	Sterimol/L: 20.8606

Surface and Volume Properties
Accessible surface: 630.99	Positive charged surface: 350.25	Negative charged surface: 280.74	Volume: 336.375
Hydrophobic surface: 471.819	Hydrophilic surface: 159.171

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

search links for this molecule:

Parent related molecule:

MMs01783187
IBS-ZINC02094573