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MMsINC code: MMs02877314

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)=38.4746 kcal/mol

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

Topological Properties
Globularity: 0.0214465	Sterimol/B1: 2.25736	Sterimol/B2: 2.56123	Sterimol/B3: 3.65087
Sterimol/B4: 8.07162	Sterimol/L: 18.8761

Surface and Volume Properties
Accessible surface: 577.333	Positive charged surface: 275.867	Negative charged surface: 301.466	Volume: 294
Hydrophobic surface: 328.34	Hydrophilic surface: 248.993

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:

MMs02877313
PUBCHEM-ZINC02154309