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MMsINC code: MMs02864163

Type: Neutral
Formula: C₁₀H₁₀Cl₂O₃

SMILES:

Clc1cc(Cl)ccc1OC(CC)C(O)=O

InChI:

InChI=1/C10H10Cl2O3/c1-2-8(10(13)14)15-9-4-3-6(11)5-7(9)12/h3-5,8H,2H2,1H3,(H,13,14)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5228 kcal/mol

Physical Properties
Molecular Weight: 249.093 g/mol	logS: -3.42866	SlogP: 3.2354	Reactive groups: 0

Topological Properties
Globularity: 0.164035	Sterimol/B1: 2.28102	Sterimol/B2: 2.95799	Sterimol/B3: 4.09534
Sterimol/B4: 6.54769	Sterimol/L: 12.7223

Surface and Volume Properties
Accessible surface: 426.325	Positive charged surface: 184.795	Negative charged surface: 241.53	Volume: 206
Hydrophobic surface: 314.808	Hydrophilic surface: 111.517

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02864164
PUBCHEM-ZINC02043786