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MMsINC code: MMs00019331

Type: Neutral
Formula: C₉H₈Cl₂O₃

SMILES:

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

InChI:

InChI=1/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13)/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9104 kcal/mol

Physical Properties
Molecular Weight: 235.066 g/mol	logS: -3.22689	SlogP: 2.8453	Reactive groups: 0

Topological Properties
Globularity: 0.0836124	Sterimol/B1: 2.31349	Sterimol/B2: 2.84666	Sterimol/B3: 3.82298
Sterimol/B4: 6.00854	Sterimol/L: 13.0437

Surface and Volume Properties
Accessible surface: 407.746	Positive charged surface: 163.117	Negative charged surface: 244.628	Volume: 188.25
Hydrophobic surface: 289.247	Hydrophilic surface: 118.499

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

MMs00019332
ALFAAESAR-ZINC00056614