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MMsINC code: MMs02309490

Type: Ionized
Formula: C₂₁H₁₅O₆-

SMILES:

O(C(=O)C)c1c2c(ccc(c2)\C=C\C(=O)[O-])c(OC(=O)C)c2c1cccc2

InChI:

InChI=1/C21H16O6/c1-12(22)26-20-15-5-3-4-6-16(15)21(27-13(2)23)18-11-14(7-9-17(18)20)8-10-19(24)25/h3-11H,1-2H3,(H,24,25)/p-1/b10-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2229 kcal/mol

Physical Properties
Molecular Weight: 363.345 g/mol	logS: -6.58335	SlogP: 2.6067	Reactive groups: 0

Topological Properties
Globularity: 0.0325274	Sterimol/B1: 2.08928	Sterimol/B2: 3.36597	Sterimol/B3: 3.46698
Sterimol/B4: 10.9764	Sterimol/L: 16.1272

Surface and Volume Properties
Accessible surface: 604.715	Positive charged surface: 277.925	Negative charged surface: 312.122	Volume: 333.625
Hydrophobic surface: 422.214	Hydrophilic surface: 182.501

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:

MMs02309489
NCID-ZINC01673649