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MMsINC code: MMs03450631

Type: Ionized
Formula: C₈H₅NO₅-2

SMILES:

Oc1cc(N)c(cc1C(=O)[O-])C(=O)[O-]

InChI:

InChI=1/C8H7NO5/c9-5-2-6(10)4(8(13)14)1-3(5)7(11)12/h1-2,10H,9H2,(H,11,12)(H,13,14)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.2944 kcal/mol

Physical Properties
Molecular Weight: 195.13 g/mol	logS: -1.20351	SlogP: -2.2986	Reactive groups: 0

Topological Properties
Globularity: 1.11274e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09736	Sterimol/B3: 3.46204
Sterimol/B4: 5.34083	Sterimol/L: 10.708

Surface and Volume Properties
Accessible surface: 332.242	Positive charged surface: 138.929	Negative charged surface: 193.314	Volume: 150.625
Hydrophobic surface: 89.115	Hydrophilic surface: 243.127

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs03450630
PUBCHEM-ZINC05932710