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MMsINC code: MMs00832551

Type: Ionized
Formula: C₁₉H₁₉N₂O₄-

SMILES:

O(CC(O)Cn1c2cc(C)c(cc2nc1)C)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C19H20N2O4/c1-12-7-17-18(8-13(12)2)21(11-20-17)9-15(22)10-25-16-5-3-14(4-6-16)19(23)24/h3-8,11,15,22H,9-10H2,1-2H3,(H,23,24)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9323 kcal/mol

Physical Properties
Molecular Weight: 339.371 g/mol	logS: -4.51846	SlogP: 1.72294	Reactive groups: 0

Topological Properties
Globularity: 0.0532416	Sterimol/B1: 3.32206	Sterimol/B2: 3.41891	Sterimol/B3: 4.11954
Sterimol/B4: 6.76928	Sterimol/L: 18.9696

Surface and Volume Properties
Accessible surface: 612.677	Positive charged surface: 355.252	Negative charged surface: 257.424	Volume: 325.5
Hydrophobic surface: 458.718	Hydrophilic surface: 153.959

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00832550
CHEMDIV-ZINC00098540