MMsINC Database Search


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

MMsINC code: MMs02311188

Type: Ionized
Formula: C₄H₃ClO₅-2

SMILES:

ClC(C(O)C(=O)[O-])C(=O)[O-]

InChI:

InChI=1/C4H5ClO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,(H,7,8)(H,9,10)/p-2/t1-,2-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2025 kcal/mol

Physical Properties
Molecular Weight: 166.516 g/mol	logS: -0.66586	SlogP: -3.1256	Reactive groups: 1

Topological Properties
Globularity: 0.2327	Sterimol/B1: 2.53159	Sterimol/B2: 2.97866	Sterimol/B3: 3.86074
Sterimol/B4: 4.41339	Sterimol/L: 9.45675

Surface and Volume Properties
Accessible surface: 287.354	Positive charged surface: 80.8114	Negative charged surface: 206.543	Volume: 114.25
Hydrophobic surface: 29.0203	Hydrophilic surface: 258.3337

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	Basic groups: 0
Chiral centers: 2

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:

MMs02311187
NCID-ZINC01675898