MMsINC Database Search


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MMsINC code: MMs02272822

Type: Ionized
Formula: C₁₉H₂₁O₆-

SMILES:

O(C)c1c(OC)cc(cc1OC)CC(C(=O)[O-])c1ccc(OC)cc1

InChI:

InChI=1/C19H22O6/c1-22-14-7-5-13(6-8-14)15(19(20)21)9-12-10-16(23-2)18(25-4)17(11-12)24-3/h5-8,10-11,15H,9H2,1-4H3,(H,20,21)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.604 kcal/mol

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

Topological Properties
Globularity: 0.0528909	Sterimol/B1: 2.51978	Sterimol/B2: 5.4096	Sterimol/B3: 5.6317
Sterimol/B4: 6.04782	Sterimol/L: 18.4948

Surface and Volume Properties
Accessible surface: 616.027	Positive charged surface: 458.157	Negative charged surface: 157.87	Volume: 335.375
Hydrophobic surface: 526.081	Hydrophilic surface: 89.946

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:

MMs02272821
NCID-ZINC01626207