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MMsINC code: MMs03470032

Type: Tautomer
Formula: C₁₂H₁₁ClO₄

SMILES:

Clc1ccccc1CCC(=O)CC(=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/h1-4H,5-7H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7051 kcal/mol

Physical Properties
Molecular Weight: 254.669 g/mol	logS: -2.57658	SlogP: 1.88547	Reactive groups: 1

Topological Properties
Globularity: 0.05468	Sterimol/B1: 2.52681	Sterimol/B2: 2.98105	Sterimol/B3: 3.71506
Sterimol/B4: 5.80238	Sterimol/L: 15.9215

Surface and Volume Properties
Accessible surface: 462.667	Positive charged surface: 229.612	Negative charged surface: 233.055	Volume: 221.125
Hydrophobic surface: 296.965	Hydrophilic surface: 165.702

Pharmacophoric Properties
Hydrogen bond donors: 2	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