MMsINC Database Search


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MMsINC code: MMs00019332

Type: Ionized
Formula: C₉H₇Cl₂O₃-

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)/p-1/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9014 kcal/mol

Physical Properties
Molecular Weight: 234.058 g/mol	logS: -3.48734	SlogP: 1.5106	Reactive groups: 0

Topological Properties
Globularity: 0.0988871	Sterimol/B1: 2.34661	Sterimol/B2: 2.89124	Sterimol/B3: 4.68241
Sterimol/B4: 5.88102	Sterimol/L: 12.7333

Surface and Volume Properties
Accessible surface: 404.39	Positive charged surface: 142.101	Negative charged surface: 262.289	Volume: 190
Hydrophobic surface: 298.914	Hydrophilic surface: 105.476

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00019331
ALFAAESAR-ZINC00056614