MMsINC Database Search


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

MMsINC code: MMs02333668

Type: Neutral
Formula: C₈H₆ClNO₄

SMILES:

Clc1cc([N+](=O)[O-])c(cc1)CC(O)=O

InChI:

InChI=1/C8H6ClNO4/c9-6-2-1-5(3-8(11)12)7(4-6)10(13)14/h1-2,4H,3H2,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2398 kcal/mol

Physical Properties
Molecular Weight: 215.592 g/mol	logS: -2.94027	SlogP: 1.87527	Reactive groups: 0

Topological Properties
Globularity: 0.108814	Sterimol/B1: 2.48265	Sterimol/B2: 2.88147	Sterimol/B3: 3.30124
Sterimol/B4: 6.41151	Sterimol/L: 11.8357

Surface and Volume Properties
Accessible surface: 369.27	Positive charged surface: 142.048	Negative charged surface: 227.222	Volume: 167.625
Hydrophobic surface: 215.291	Hydrophilic surface: 153.979

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs02333669
NCID-ZINC01705019