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MMsINC code: MMs02257503

Type: Ionized
Formula: C₉H₇NO₄-2

SMILES:

O=C([O-])c1ccccc1C(N)C(=O)[O-]

InChI:

InChI=1/C9H9NO4/c10-7(9(13)14)5-3-1-2-4-6(5)8(11)12/h1-4,7H,10H2,(H,11,12)(H,13,14)/p-2/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2167 kcal/mol

Physical Properties
Molecular Weight: 193.158 g/mol	logS: -1.53594	SlogP: -2.1047	Reactive groups: 0

Topological Properties
Globularity: 0.146665	Sterimol/B1: 2.54873	Sterimol/B2: 3.19271	Sterimol/B3: 4.23844
Sterimol/B4: 6.73366	Sterimol/L: 9.95373

Surface and Volume Properties
Accessible surface: 363.285	Positive charged surface: 148.602	Negative charged surface: 214.684	Volume: 168.375
Hydrophobic surface: 153.863	Hydrophilic surface: 209.422

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	Basic groups: 0
Chiral centers: 1

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:

MMs02257502
NCID-ZINC01605239