MMsINC Database Search


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

MMsINC code: MMs03469627

Type: Ionized
Formula: C₁₂H₈ClO₅-

SMILES:

Clc1cc(ccc1)C(=O)CC(=O)\C=C(\O)/C(=O)[O-]

InChI:

InChI=1/C12H9ClO5/c13-8-3-1-2-7(4-8)10(15)5-9(14)6-11(16)12(17)18/h1-4,6,16H,5H2,(H,17,18)/p-1/b11-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4001 kcal/mol

Physical Properties
Molecular Weight: 267.644 g/mol	logS: -3.07354	SlogP: 0.6737	Reactive groups: 1

Topological Properties
Globularity: 0.0675879	Sterimol/B1: 3.19302	Sterimol/B2: 3.57411	Sterimol/B3: 4.5634
Sterimol/B4: 5.36993	Sterimol/L: 13.3679

Surface and Volume Properties
Accessible surface: 439.914	Positive charged surface: 158.822	Negative charged surface: 281.092	Volume: 223.125
Hydrophobic surface: 252.643	Hydrophilic surface: 187.271

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03469624
PUBCHEM-ZINC05974030