MMsINC Database Search


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MMsINC code: MMs00453795

Type: Neutral
Formula: C₁₂H₁₂ClNO

SMILES:

ClC=1c2c(N(C)C(=O)C=1CC)cccc2

InChI:

InChI=1/C12H12ClNO/c1-3-8-11(13)9-6-4-5-7-10(9)14(2)12(8)15/h4-7H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.151 kcal/mol

Physical Properties
Molecular Weight: 221.687 g/mol	logS: -3.4722	SlogP: 3.0229	Reactive groups: 0

Topological Properties
Globularity: 0.056252	Sterimol/B1: 2.10593	Sterimol/B2: 3.47075	Sterimol/B3: 4.54302
Sterimol/B4: 5.2123	Sterimol/L: 12.2352

Surface and Volume Properties
Accessible surface: 406.347	Positive charged surface: 235.927	Negative charged surface: 170.42	Volume: 205.875
Hydrophobic surface: 354.291	Hydrophilic surface: 52.056

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.