MMsINC Database Search


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

MMsINC code: MMs03201206

Type: Ionized
Formula: C₆H₄ClO₇-3

SMILES:

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

InChI:

InChI=1/C6H7ClO7/c7-3(4(10)11)6(14,5(12)13)1-2(8)9/h3,14H,1H2,(H,8,9)(H,10,11)(H,12,13)/p-3/t3-,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0457 kcal/mol

Physical Properties
Molecular Weight: 223.544 g/mol	logS: -0.80407	SlogP: -4.6154	Reactive groups: 1

Topological Properties
Globularity: 0.237935	Sterimol/B1: 3.28139	Sterimol/B2: 3.79322	Sterimol/B3: 3.83106
Sterimol/B4: 4.87043	Sterimol/L: 10.8005

Surface and Volume Properties
Accessible surface: 339.228	Positive charged surface: 81.1465	Negative charged surface: 258.081	Volume: 152.875
Hydrophobic surface: 34.8165	Hydrophilic surface: 304.4115

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 6	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:

MMs03201205
PUBCHEM-ZINC05112785