MMsINC Database Search


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

MMsINC code: MMs00928573

Type: Ionized
Formula: C₁₀H₅ClNO₃-

SMILES:

Clc1c2NC=C(C(=O)[O-])C(=O)c2ccc1

InChI:

InChI=1/C10H6ClNO3/c11-7-3-1-2-5-8(7)12-4-6(9(5)13)10(14)15/h1-4H,(H,12,13)(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1656 kcal/mol

Physical Properties
Molecular Weight: 222.607 g/mol	logS: -2.90783	SlogP: 0.582	Reactive groups: 1

Topological Properties
Globularity: 0.0150181	Sterimol/B1: 2.67246	Sterimol/B2: 2.82875	Sterimol/B3: 3.01878
Sterimol/B4: 6.01532	Sterimol/L: 11.612

Surface and Volume Properties
Accessible surface: 379.631	Positive charged surface: 140.395	Negative charged surface: 239.236	Volume: 181.375
Hydrophobic surface: 230.91	Hydrophilic surface: 148.721

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00928572
CHEMDIV-ZINC04135590