MMsINC Database Search


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MMsINC code: MMs03248706

Type: Ionized
Formula: C₂₁H₂₁NO₆

SMILES:

O(C)c1cc(ccc1OC)-c1[n+](cc2cc(OC)c(OC)cc2c1)CC(=O)[O-]

InChI:

InChI=1/C21H21NO6/c1-25-17-6-5-13(8-18(17)26-2)16-7-14-9-19(27-3)20(28-4)10-15(14)11-22(16)12-21(23)24/h5-11H,12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.628 kcal/mol

Physical Properties
Molecular Weight: 383.4 g/mol	logS: -4.72723	SlogP: 1.845	Reactive groups: 0

Topological Properties
Globularity: 0.110408	Sterimol/B1: 2.41651	Sterimol/B2: 5.25061	Sterimol/B3: 6.36799
Sterimol/B4: 6.55136	Sterimol/L: 18.2727

Surface and Volume Properties
Accessible surface: 655.379	Positive charged surface: 501.202	Negative charged surface: 144.413	Volume: 361.75
Hydrophobic surface: 534.127	Hydrophilic surface: 121.252

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

MMs03248705
PUBCHEM-ZINC05361273