MMsINC Database Search


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MMsINC code: MMs02313771

Type: Neutral
Formula: C₁₂H₉ClO₂

SMILES:

ClC1=C(C)C(=O)c2c(cc(cc2)C)C1=O

InChI:

InChI=1/C12H9ClO2/c1-6-3-4-8-9(5-6)12(15)10(13)7(2)11(8)14/h3-5H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.758 kcal/mol

Physical Properties
Molecular Weight: 220.655 g/mol	logS: -3.97106	SlogP: 2.99572	Reactive groups: 1

Topological Properties
Globularity: 0.0153982	Sterimol/B1: 2.09766	Sterimol/B2: 2.51299	Sterimol/B3: 4.22215
Sterimol/B4: 4.60542	Sterimol/L: 12.1769

Surface and Volume Properties
Accessible surface: 395.701	Positive charged surface: 186.504	Negative charged surface: 209.197	Volume: 198.625
Hydrophobic surface: 325.612	Hydrophilic surface: 70.089

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.