MMsINC Database Search


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

MMsINC code: MMs01084911

Type: Neutral
Formula: C₉H₆ClNO₆

SMILES:

Clc1cc(C(O)=O)c(OC(=O)C)c([N+](=O)[O-])c1

InChI:

InChI=1/C9H6ClNO6/c1-4(12)17-8-6(9(13)14)2-5(10)3-7(8)11(15)16/h2-3H,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0952 kcal/mol

Physical Properties
Molecular Weight: 259.601 g/mol	logS: -3.23232	SlogP: 1.8717	Reactive groups: 0

Topological Properties
Globularity: 0.0521739	Sterimol/B1: 2.65453	Sterimol/B2: 3.10319	Sterimol/B3: 5.54646
Sterimol/B4: 5.58836	Sterimol/L: 12.0797

Surface and Volume Properties
Accessible surface: 405.622	Positive charged surface: 157.494	Negative charged surface: 248.128	Volume: 192.5
Hydrophobic surface: 225.58	Hydrophilic surface: 180.042

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

MMs01084912
CHEMSTAR-ZINC03159903