MMsINC Database Search


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

MMsINC code: MMs02817070

Type: Ionized
Formula: C₁₂H₈ClO₅-

SMILES:

Clc1ccccc1/C(/O)=C\C(\O)=C\C(=O)C(=O)[O-]

InChI:

InChI=1/C12H9ClO5/c13-9-4-2-1-3-8(9)10(15)5-7(14)6-11(16)12(17)18/h1-6,14-15H,(H,17,18)/p-1/b7-6-,10-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0021 kcal/mol

Physical Properties
Molecular Weight: 267.644 g/mol	logS: -3.04017	SlogP: 0.9998	Reactive groups: 1

Topological Properties
Globularity: 0.0597403	Sterimol/B1: 2.3494	Sterimol/B2: 2.49272	Sterimol/B3: 4.41007
Sterimol/B4: 5.61607	Sterimol/L: 15.5619

Surface and Volume Properties
Accessible surface: 460.836	Positive charged surface: 187.335	Negative charged surface: 273.501	Volume: 221
Hydrophobic surface: 280.955	Hydrophilic surface: 179.881

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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:

MMs02817067
PUBCHEM-ZINC01633288