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MMsINC code: MMs01782742

Type: Ionized
Formula: C₂₁H₁₉O₅-

SMILES:

O1c2c(ccc(OCc3ccc(cc3)C)c2C)C(C)=C(CC(=O)[O-])C1=O

InChI:

InChI=1/C21H20O5/c1-12-4-6-15(7-5-12)11-25-18-9-8-16-13(2)17(10-19(22)23)21(24)26-20(16)14(18)3/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)=86.5403 kcal/mol

Physical Properties
Molecular Weight: 351.378 g/mol	logS: -5.70187	SlogP: 2.98134	Reactive groups: 0

Topological Properties
Globularity: 0.0243849	Sterimol/B1: 2.90101	Sterimol/B2: 3.88241	Sterimol/B3: 4.12377
Sterimol/B4: 4.67378	Sterimol/L: 19.7767

Surface and Volume Properties
Accessible surface: 611.999	Positive charged surface: 340.368	Negative charged surface: 271.631	Volume: 335.125
Hydrophobic surface: 478.811	Hydrophilic surface: 133.188

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:

MMs01782741
IBS-ZINC02092835