MMsINC Database Search


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MMsINC code: MMs02817073

Type: Ionized
Formula: C₁₂H₈ClO₅-

SMILES:

Clc1ccc(cc1)C(=O)CC(=O)\C=C(\O)/C(=O)[O-]

InChI:

InChI=1/C12H9ClO5/c13-8-3-1-7(2-4-8)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)=40.5306 kcal/mol

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

Topological Properties
Globularity: 0.0830157	Sterimol/B1: 2.91212	Sterimol/B2: 3.69958	Sterimol/B3: 3.76795
Sterimol/B4: 5.63211	Sterimol/L: 13.3051

Surface and Volume Properties
Accessible surface: 446.277	Positive charged surface: 161.812	Negative charged surface: 284.465	Volume: 221.5
Hydrophobic surface: 254.609	Hydrophilic surface: 191.668

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:

MMs02817071
PUBCHEM-ZINC01633289