MMsINC Database Search


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

MMsINC code: MMs00050019

Type: Neutral
Formula: C₉H₇NO₆

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.32 kcal/mol

Physical Properties
Molecular Weight: 225.156 g/mol	logS: -2.52624	SlogP: 1.0796	Reactive groups: 0

Topological Properties
Globularity: 0.0209423	Sterimol/B1: 2.22614	Sterimol/B2: 2.96786	Sterimol/B3: 3.26988
Sterimol/B4: 6.01715	Sterimol/L: 12.8129

Surface and Volume Properties
Accessible surface: 390.399	Positive charged surface: 211.681	Negative charged surface: 178.719	Volume: 180.125
Hydrophobic surface: 196.051	Hydrophilic surface: 194.348

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs00050020
APOLLO-ZINC01761786