MMsINC Database Search


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

MMsINC code: MMs02254422

Type: Ionized
Formula: C₉H₈NO₅-

SMILES:

O(C(=O)c1ccc([n+]([O-])c1)C(=O)[O-])CC

InChI:

InChI=1/C9H9NO5/c1-2-15-9(13)6-3-4-7(8(11)12)10(14)5-6/h3-5H,2H2,1H3,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.7448 kcal/mol

Physical Properties
Molecular Weight: 210.165 g/mol	logS: -1.55174	SlogP: -1.1398	Reactive groups: 0

Topological Properties
Globularity: 0.025413	Sterimol/B1: 2.94531	Sterimol/B2: 2.94757	Sterimol/B3: 3.40837
Sterimol/B4: 4.95341	Sterimol/L: 13.4431

Surface and Volume Properties
Accessible surface: 403.41	Positive charged surface: 187.147	Negative charged surface: 216.262	Volume: 177.5
Hydrophobic surface: 218.195	Hydrophilic surface: 185.215

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02254421
NCID-ZINC01601514