MMsINC Database Search


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MMsINC code: MMs02258071

Type: Neutral
Formula: C₁₂H₉ClO₂

SMILES:

ClC(=O)COc1c2c(ccc1)cccc2

InChI:

InChI=1/C12H9ClO2/c13-12(14)8-15-11-7-3-5-9-4-1-2-6-10(9)11/h1-7H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8183 kcal/mol

Physical Properties
Molecular Weight: 220.655 g/mol	logS: -4.46573	SlogP: 3.2495	Reactive groups: 1

Topological Properties
Globularity: 0.00901317	Sterimol/B1: 2.37351	Sterimol/B2: 2.37659	Sterimol/B3: 3.44439
Sterimol/B4: 6.20601	Sterimol/L: 13.5591

Surface and Volume Properties
Accessible surface: 417.344	Positive charged surface: 175.307	Negative charged surface: 230.966	Volume: 199.75
Hydrophobic surface: 298.067	Hydrophilic surface: 119.277

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.