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MMsINC code: MMs02847328

Type: Ionized
Formula: C₁₃H₇NO₅-2

SMILES:

O=C([O-])c1cc2c(cc1NC(=O)C(=O)[O-])cccc2

InChI:

InChI=1/C13H9NO5/c15-11(13(18)19)14-10-6-8-4-2-1-3-7(8)5-9(10)12(16)17/h1-6H,(H,14,15)(H,16,17)(H,18,19)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4562 kcal/mol

Physical Properties
Molecular Weight: 257.201 g/mol	logS: -3.95099	SlogP: -1.1083	Reactive groups: 0

Topological Properties
Globularity: 2.79322e-08	Sterimol/B1: 2.0972	Sterimol/B2: 2.0975	Sterimol/B3: 4.04002
Sterimol/B4: 5.88876	Sterimol/L: 13.7507

Surface and Volume Properties
Accessible surface: 434.176	Positive charged surface: 168.852	Negative charged surface: 254.51	Volume: 216.25
Hydrophobic surface: 222.672	Hydrophilic surface: 211.504

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	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:

MMs02847327
PUBCHEM-ZINC02007904