MMsINC Database Search


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MMsINC code: MMs02341199

Type: Neutral
Formula: C₉H₆Cl₂O₃

SMILES:

Clc1cc(ccc1Cl)C(=O)CC(O)=O

InChI:

InChI=1/C9H6Cl2O3/c10-6-2-1-5(3-7(6)11)8(12)4-9(13)14/h1-3H,4H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4711 kcal/mol

Physical Properties
Molecular Weight: 233.05 g/mol	logS: -3.03613	SlogP: 2.6508	Reactive groups: 0

Topological Properties
Globularity: 0.0101609	Sterimol/B1: 2.37288	Sterimol/B2: 2.37623	Sterimol/B3: 2.51264
Sterimol/B4: 6.33815	Sterimol/L: 13.5375

Surface and Volume Properties
Accessible surface: 393.089	Positive charged surface: 152.909	Negative charged surface: 240.181	Volume: 184.875
Hydrophobic surface: 266.281	Hydrophilic surface: 126.808

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

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

MMs02341200
NCID-ZINC01715283