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MMsINC code: MMs03145865

Type: Ionized
Formula: C₁₇H₁₃N₂O₅-

SMILES:

Oc1cc(NC(=O)c2cc(NC(=O)\C=C/C(=O)[O-])ccc2)ccc1

InChI:

InChI=1/C17H14N2O5/c20-14-6-2-5-13(10-14)19-17(24)11-3-1-4-12(9-11)18-15(21)7-8-16(22)23/h1-10,20H,(H,18,21)(H,19,24)(H,22,23)/p-1/b8-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.2014 kcal/mol

Physical Properties
Molecular Weight: 325.3 g/mol	logS: -3.95712	SlogP: 0.8891	Reactive groups: 0

Topological Properties
Globularity: 0.0214538	Sterimol/B1: 2.10915	Sterimol/B2: 2.5539	Sterimol/B3: 3.75676
Sterimol/B4: 7.07056	Sterimol/L: 18.7216

Surface and Volume Properties
Accessible surface: 565.402	Positive charged surface: 280.547	Negative charged surface: 284.855	Volume: 291.25
Hydrophobic surface: 343.424	Hydrophilic surface: 221.978

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:

MMs03145864
PUBCHEM-ZINC04649183