MMsINC Database Search


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

MMsINC code: MMs02311804

Type: Ionized
Formula: C₉H₈NO₄-

SMILES:

O=C([O-])c1c(C)c([N+](=O)[O-])ccc1C

InChI:

InChI=1/C9H9NO4/c1-5-3-4-7(10(13)14)6(2)8(5)9(11)12/h3-4H,1-2H3,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8235 kcal/mol

Physical Properties
Molecular Weight: 194.166 g/mol	logS: -3.03935	SlogP: 0.57514	Reactive groups: 0

Topological Properties
Globularity: 0.0687887	Sterimol/B1: 2.76605	Sterimol/B2: 2.86132	Sterimol/B3: 4.07281
Sterimol/B4: 4.92666	Sterimol/L: 10.1198

Surface and Volume Properties
Accessible surface: 361.19	Positive charged surface: 139.361	Negative charged surface: 221.828	Volume: 169
Hydrophobic surface: 215.656	Hydrophilic surface: 145.534

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:

MMs02311803
NCID-ZINC01676668