MMsINC Database Search


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MMsINC code: MMs02314847

Type: Neutral
Formula: C₉H₇ClO₄

SMILES:

ClCC(Oc1ccccc1C(O)=O)=O

InChI:

InChI=1/C9H7ClO4/c10-5-8(11)14-7-4-2-1-3-6(7)9(12)13/h1-4H,5H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5576 kcal/mol

Physical Properties
Molecular Weight: 214.604 g/mol	logS: -2.46572	SlogP: 1.529	Reactive groups: 1

Topological Properties
Globularity: 0.0594678	Sterimol/B1: 2.78437	Sterimol/B2: 3.31805	Sterimol/B3: 3.61532
Sterimol/B4: 5.75988	Sterimol/L: 11.8623

Surface and Volume Properties
Accessible surface: 385.655	Positive charged surface: 189.566	Negative charged surface: 196.089	Volume: 176.375
Hydrophobic surface: 203.481	Hydrophilic surface: 182.174

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

MMs02314848
NCID-ZINC01680731