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MMsINC code: MMs00774594

Type: Ionized
Formula: C₁₇H₁₅N₂O₅-

SMILES:

Oc1cc(C(=O)[O-])c(NC(=O)c2ccc(NC(=O)CC)cc2)cc1

InChI:

InChI=1/C17H16N2O5/c1-2-15(21)18-11-5-3-10(4-6-11)16(22)19-14-8-7-12(20)9-13(14)17(23)24/h3-9,20H,2H2,1H3,(H,18,21)(H,19,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7031 kcal/mol

Physical Properties
Molecular Weight: 327.316 g/mol	logS: -3.63399	SlogP: 1.3565	Reactive groups: 0

Topological Properties
Globularity: 0.00842569	Sterimol/B1: 2.51957	Sterimol/B2: 2.81705	Sterimol/B3: 4.05619
Sterimol/B4: 5.73236	Sterimol/L: 19.6449

Surface and Volume Properties
Accessible surface: 573.686	Positive charged surface: 315.084	Negative charged surface: 258.602	Volume: 298.75
Hydrophobic surface: 350.017	Hydrophilic surface: 223.669

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

MMs00774593
CHEMBRIDGE-ZINC04653024