MMsINC Database Search


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MMsINC code: MMs00396466

Type: Neutral
Formula: C₉H₉ClO₃

SMILES:

ClC(=O)COc1ccc(OC)cc1

InChI:

InChI=1/C9H9ClO3/c1-12-7-2-4-8(5-3-7)13-6-9(10)11/h2-5H,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9332 kcal/mol

Physical Properties
Molecular Weight: 200.621 g/mol	logS: -2.63823	SlogP: 2.1049	Reactive groups: 1

Topological Properties
Globularity: 0.0166535	Sterimol/B1: 2.37466	Sterimol/B2: 2.37744	Sterimol/B3: 2.79698
Sterimol/B4: 5.10139	Sterimol/L: 13.9963

Surface and Volume Properties
Accessible surface: 399.667	Positive charged surface: 212.171	Negative charged surface: 187.496	Volume: 177.5
Hydrophobic surface: 261.144	Hydrophilic surface: 138.523

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.