MMsINC Database Search


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MMsINC code: MMs00842070

Type: Ionized
Formula: C₁₉H₂₁O₆-

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3159 kcal/mol

Physical Properties
Molecular Weight: 345.371 g/mol	logS: -3.4021	SlogP: 1.9929	Reactive groups: 0

Topological Properties
Globularity: 0.26904	Sterimol/B1: 4.23746	Sterimol/B2: 4.67501	Sterimol/B3: 6.44842
Sterimol/B4: 6.80993	Sterimol/L: 15.4122

Surface and Volume Properties
Accessible surface: 613.161	Positive charged surface: 465.506	Negative charged surface: 147.655	Volume: 334.875
Hydrophobic surface: 502.948	Hydrophilic surface: 110.213

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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:

MMs00842069
CHEMDIV-ZINC00217006