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MMsINC code: MMs03470033

Type: Tautomer
Formula: C₁₂H₁₁ClO₄

SMILES:

Clc1ccccc1CCC(=O)\C=C(\O)/C(O)=O

InChI:

InChI=1/C12H11ClO4/c13-10-4-2-1-3-8(10)5-6-9(14)7-11(15)12(16)17/h1-4,7,15H,5-6H2,(H,16,17)/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9272 kcal/mol

Physical Properties
Molecular Weight: 254.669 g/mol	logS: -2.54321	SlogP: 2.36817	Reactive groups: 1

Topological Properties
Globularity: 0.0819718	Sterimol/B1: 2.51864	Sterimol/B2: 3.50389	Sterimol/B3: 3.51094
Sterimol/B4: 5.81556	Sterimol/L: 14.4404

Surface and Volume Properties
Accessible surface: 459.757	Positive charged surface: 231.426	Negative charged surface: 228.33	Volume: 223
Hydrophobic surface: 307.096	Hydrophilic surface: 152.661

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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:

MMs03470031
PUBCHEM-ZINC05974359