MMsINC Database Search


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

MMsINC code: MMs00050020

Type: Ionized
Formula: C₉H₆NO₆-

SMILES:

O(C(=O)c1ccc(cc1[N+](=O)[O-])C(=O)[O-])C

InChI:

InChI=1/C9H7NO6/c1-16-9(13)6-3-2-5(8(11)12)4-7(6)10(14)15/h2-4H,1H3,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4486 kcal/mol

Physical Properties
Molecular Weight: 224.148 g/mol	logS: -2.78669	SlogP: -0.2551	Reactive groups: 0

Topological Properties
Globularity: 0.0324484	Sterimol/B1: 2.5769	Sterimol/B2: 3.06164	Sterimol/B3: 3.34067
Sterimol/B4: 5.70118	Sterimol/L: 12.3094

Surface and Volume Properties
Accessible surface: 390.38	Positive charged surface: 173.039	Negative charged surface: 217.342	Volume: 178.125
Hydrophobic surface: 191.931	Hydrophilic surface: 198.449

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

MMs00050019
APOLLO-ZINC01761786