MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00044135

Type: Ionized
Formula: C₈H₅NO₄-2

SMILES:

O=C([O-])c1cccc(C(=O)[O-])c1N

InChI:

InChI=1/C8H7NO4/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3H,9H2,(H,10,11)(H,12,13)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3076 kcal/mol

Physical Properties
Molecular Weight: 179.131 g/mol	logS: -1.56546	SlogP: -2.0042	Reactive groups: 0

Topological Properties
Globularity: 1.24788e-08	Sterimol/B1: 2.09714	Sterimol/B2: 2.09772	Sterimol/B3: 2.5715
Sterimol/B4: 6.13606	Sterimol/L: 10.8603

Surface and Volume Properties
Accessible surface: 322.575	Positive charged surface: 131.048	Negative charged surface: 191.527	Volume: 147.25
Hydrophobic surface: 125.916	Hydrophilic surface: 196.659

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs00044134
APOLLO-ZINC00153908