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MMsINC code: MMs01743736

Type: Ionized
Formula: C₁₉H₂₁O₆-

SMILES:

O(C)c1cc(ccc1OC)C(Cc1cc(OC)c(OC)cc1)C(=O)[O-]

InChI:

InChI=1/C19H22O6/c1-22-15-7-5-12(10-17(15)24-3)9-14(19(20)21)13-6-8-16(23-2)18(11-13)25-4/h5-8,10-11,14H,9H2,1-4H3,(H,20,21)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.93 kcal/mol

Physical Properties
Molecular Weight: 345.371 g/mol	logS: -3.58165	SlogP: 1.79717	Reactive groups: 0

Topological Properties
Globularity: 0.277062	Sterimol/B1: 3.21302	Sterimol/B2: 4.86176	Sterimol/B3: 4.90343
Sterimol/B4: 7.96049	Sterimol/L: 14.3223

Surface and Volume Properties
Accessible surface: 575.67	Positive charged surface: 424.803	Negative charged surface: 150.867	Volume: 331.625
Hydrophobic surface: 469.875	Hydrophilic surface: 105.795

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs01743735
IBS-ZINC00517217