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MMsINC code: MMs03486200

Type: Neutral
Formula: C₉H₈Cl₂O₃

SMILES:

Clc1cccc(Cl)c1OC(C(O)=O)C

InChI:

InChI=1/C9H8Cl2O3/c1-5(9(12)13)14-8-6(10)3-2-4-7(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)=54.3536 kcal/mol

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

Topological Properties
Globularity: 0.0581396	Sterimol/B1: 2.27394	Sterimol/B2: 3.11233	Sterimol/B3: 3.44249
Sterimol/B4: 6.35315	Sterimol/L: 11.84

Surface and Volume Properties
Accessible surface: 386.477	Positive charged surface: 164.129	Negative charged surface: 222.348	Volume: 189.25
Hydrophobic surface: 278.188	Hydrophilic surface: 108.289

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

MMs03486201
PUBCHEM-ZINC06007865