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MMsINC code: MMs00635849

Type: Ionized
Formula: C₁₇H₁₅N₂O₅-

SMILES:

Oc1cc(NC(=O)c2ccc(NC(=O)CCC(=O)[O-])cc2)ccc1

InChI:

InChI=1/C17H16N2O5/c20-14-3-1-2-13(10-14)19-17(24)11-4-6-12(7-5-11)18-15(21)8-9-16(22)23/h1-7,10,20H,8-9H2,(H,18,21)(H,19,24)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.462 kcal/mol

Physical Properties
Molecular Weight: 327.316 g/mol	logS: -3.21514	SlogP: 1.1131	Reactive groups: 0

Topological Properties
Globularity: 0.0126417	Sterimol/B1: 2.28547	Sterimol/B2: 2.41017	Sterimol/B3: 3.41335
Sterimol/B4: 5.42911	Sterimol/L: 20.9736

Surface and Volume Properties
Accessible surface: 582.008	Positive charged surface: 313.071	Negative charged surface: 268.937	Volume: 298
Hydrophobic surface: 352.536	Hydrophilic surface: 229.472

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

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Parent related molecule:

MMs00635848
CHEMBRIDGE-ZINC00619703