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MMsINC code: MMs00927600

Type: Ionized
Formula: C₁₉H₁₇N₂O₄-

SMILES:

O(C)c1cc(NC(=O)Cc2c3c(n(C)c2C(=O)[O-])cccc3)ccc1

InChI:

InChI=1/C19H18N2O4/c1-21-16-9-4-3-8-14(16)15(18(21)19(23)24)11-17(22)20-12-6-5-7-13(10-12)25-2/h3-10H,11H2,1-2H3,(H,20,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7596 kcal/mol

Physical Properties
Molecular Weight: 337.355 g/mol	logS: -4.0334	SlogP: 2.09077	Reactive groups: 0

Topological Properties
Globularity: 0.0847112	Sterimol/B1: 2.06405	Sterimol/B2: 3.13479	Sterimol/B3: 4.67933
Sterimol/B4: 7.51323	Sterimol/L: 16.3384

Surface and Volume Properties
Accessible surface: 573.296	Positive charged surface: 355.282	Negative charged surface: 213.012	Volume: 317
Hydrophobic surface: 475.427	Hydrophilic surface: 97.869

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00927599
CHEMDIV-ZINC04116124