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MMsINC code: MMs03677323

Type: Ionized
Formula: C₂₀H₂₀NO₆-

SMILES:

O(C)c1c(OC)cc(cc1OC)\C=C/C(=O)N(C)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C20H21NO6/c1-21(15-8-6-5-7-14(15)20(23)24)18(22)10-9-13-11-16(25-2)19(27-4)17(12-13)26-3/h5-12H,1-4H3,(H,23,24)/p-1/b10-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.404 kcal/mol

Physical Properties
Molecular Weight: 370.381 g/mol	logS: -4.13569	SlogP: 1.7521	Reactive groups: 0

Topological Properties
Globularity: 0.153103	Sterimol/B1: 2.07684	Sterimol/B2: 3.47773	Sterimol/B3: 6.82287
Sterimol/B4: 6.86678	Sterimol/L: 15.0936

Surface and Volume Properties
Accessible surface: 601.743	Positive charged surface: 426.808	Negative charged surface: 174.935	Volume: 351.5
Hydrophobic surface: 513.352	Hydrophilic surface: 88.391

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:

MMs03677322
PUBCHEM-ZINC06343673