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MMsINC code: MMs02207869

Type: Ionized
Formula: C₁₈H₁₉N₂O₅-

SMILES:

O(C)c1c(OC)cc(cc1OC)/C(=N\Nc1ccc(cc1)C(=O)[O-])/C

InChI:

InChI=1/C18H20N2O5/c1-11(19-20-14-7-5-12(6-8-14)18(21)22)13-9-15(23-2)17(25-4)16(10-13)24-3/h5-10,20H,1-4H3,(H,21,22)/p-1/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.708 kcal/mol

Physical Properties
Molecular Weight: 343.359 g/mol	logS: -3.69406	SlogP: 1.912	Reactive groups: 0

Topological Properties
Globularity: 0.0308947	Sterimol/B1: 2.24619	Sterimol/B2: 2.32327	Sterimol/B3: 4.35703
Sterimol/B4: 8.89259	Sterimol/L: 18.1002

Surface and Volume Properties
Accessible surface: 615.47	Positive charged surface: 420.228	Negative charged surface: 195.243	Volume: 327.25
Hydrophobic surface: 486.329	Hydrophilic surface: 129.141

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs02207868
NANOSIN-ZINC04587145