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MMsINC code: MMs01795624

Type: Ionized
Formula: C₂₁H₁₉O₅-

SMILES:

O1c2c(ccc(OCc3cc(cc(c3)C)C)c2)C(C)=C(CC(=O)[O-])C1=O

InChI:

InChI=1/C21H20O5/c1-12-6-13(2)8-15(7-12)11-25-16-4-5-17-14(3)18(10-20(22)23)21(24)26-19(17)9-16/h4-9H,10-11H2,1-3H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5773 kcal/mol

Physical Properties
Molecular Weight: 351.378 g/mol	logS: -6.01532	SlogP: 2.98134	Reactive groups: 0

Topological Properties
Globularity: 0.0348778	Sterimol/B1: 2.19844	Sterimol/B2: 2.74033	Sterimol/B3: 4.96164
Sterimol/B4: 7.07351	Sterimol/L: 19.3688

Surface and Volume Properties
Accessible surface: 622.264	Positive charged surface: 345.93	Negative charged surface: 276.334	Volume: 338.25
Hydrophobic surface: 478.309	Hydrophilic surface: 143.955

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:

MMs01795623
IBS-ZINC02149435