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MMsINC code: MMs03029552

Type: Neutral
Formula: C₁₀H₁₀Cl₂O₃

SMILES:

Clc1cc(Cl)ccc1OCC(C(O)=O)C

InChI:

InChI=1/C10H10Cl2O3/c1-6(10(13)14)5-15-9-3-2-7(11)4-8(9)12/h2-4,6H,5H2,1H3,(H,13,14)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.2812 kcal/mol

Physical Properties
Molecular Weight: 249.093 g/mol	logS: -2.98337	SlogP: 3.0929	Reactive groups: 0

Topological Properties
Globularity: 0.0422114	Sterimol/B1: 2.4493	Sterimol/B2: 3.56718	Sterimol/B3: 3.68837
Sterimol/B4: 5.1518	Sterimol/L: 14.2966

Surface and Volume Properties
Accessible surface: 439.496	Positive charged surface: 194.632	Negative charged surface: 244.864	Volume: 208.75
Hydrophobic surface: 327.471	Hydrophilic surface: 112.025

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

MMs03029553
PUBCHEM-ZINC03635493