MMsINC Database Search


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MMsINC code: MMs02817072

Type: Tautomer
Formula: C₁₂H₉ClO₅

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)/b11-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1027 kcal/mol

Physical Properties
Molecular Weight: 268.652 g/mol	logS: -2.81309	SlogP: 2.0084	Reactive groups: 1

Topological Properties
Globularity: 0.00924704	Sterimol/B1: 2.33541	Sterimol/B2: 2.49011	Sterimol/B3: 2.95284
Sterimol/B4: 5.0716	Sterimol/L: 15.87

Surface and Volume Properties
Accessible surface: 464.522	Positive charged surface: 219.664	Negative charged surface: 244.858	Volume: 222.375
Hydrophobic surface: 286.002	Hydrophilic surface: 178.52

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	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