MMsINC Database Search


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

MMsINC code: MMs02179134

Type: Ionized
Formula: C₉H₈NO₄-

SMILES:

O=C([O-])CCc1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C9H9NO4/c11-9(12)6-5-7-3-1-2-4-8(7)10(13)14/h1-4H,5-6H2,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3285 kcal/mol

Physical Properties
Molecular Weight: 194.166 g/mol	logS: -2.34835	SlogP: 0.27727	Reactive groups: 0

Topological Properties
Globularity: 0.114277	Sterimol/B1: 2.45854	Sterimol/B2: 3.15468	Sterimol/B3: 3.1736
Sterimol/B4: 6.21084	Sterimol/L: 11.6148

Surface and Volume Properties
Accessible surface: 373.444	Positive charged surface: 151.275	Negative charged surface: 222.169	Volume: 170.125
Hydrophobic surface: 202.472	Hydrophilic surface: 170.972

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

MMs02179133
MDPI-ZINC03845796