MMsINC Database Search


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

MMsINC code: MMs03090151

Type: Ionized
Formula: C₁₀H₈NO₅-

SMILES:

Oc1cc(C(=O)\C=C(\O)/C(=O)[O-])c(N)cc1

InChI:

InChI=1/C10H9NO5/c11-7-2-1-5(12)3-6(7)8(13)4-9(14)10(15)16/h1-4,12,14H,11H2,(H,15,16)/p-1/b9-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7555 kcal/mol

Physical Properties
Molecular Weight: 222.176 g/mol	logS: -1.48491	SlogP: -0.6511	Reactive groups: 1

Topological Properties
Globularity: 0.129447	Sterimol/B1: 3.55959	Sterimol/B2: 3.61158	Sterimol/B3: 3.66248
Sterimol/B4: 5.68198	Sterimol/L: 11.098

Surface and Volume Properties
Accessible surface: 389.831	Positive charged surface: 194.115	Negative charged surface: 195.716	Volume: 187.5
Hydrophobic surface: 147.47	Hydrophilic surface: 242.361

Pharmacophoric Properties
Hydrogen bond donors: 4	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:

MMs03090148
PUBCHEM-ZINC04096861