MMsINC Database Search


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

MMsINC code: MMs00928572

Type: Neutral
Formula: C₁₀H₆ClNO₃

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4096 kcal/mol

Physical Properties
Molecular Weight: 223.615 g/mol	logS: -2.64738	SlogP: 1.9167	Reactive groups: 1

Topological Properties
Globularity: 1.17153e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09921	Sterimol/B3: 2.85394
Sterimol/B4: 6.04457	Sterimol/L: 11.805

Surface and Volume Properties
Accessible surface: 378.007	Positive charged surface: 171.11	Negative charged surface: 206.897	Volume: 182.875
Hydrophobic surface: 233.908	Hydrophilic surface: 144.099

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00928573
CHEMDIV-ZINC04135590