MMsINC Database Search


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MMsINC code: MMs00259664

Type: Neutral
Formula: C₁₂H₁₂ClNO₂

SMILES:

ClCCCCN1c2c(cccc2)C(=O)C1=O

InChI:

InChI=1/C12H12ClNO2/c13-7-3-4-8-14-10-6-2-1-5-9(10)11(15)12(14)16/h1-2,5-6H,3-4,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7632 kcal/mol

Physical Properties
Molecular Weight: 237.686 g/mol	logS: -3.10355	SlogP: 2.2349	Reactive groups: 1

Topological Properties
Globularity: 0.0734307	Sterimol/B1: 2.71525	Sterimol/B2: 3.2529	Sterimol/B3: 3.40615
Sterimol/B4: 6.21234	Sterimol/L: 14.0166

Surface and Volume Properties
Accessible surface: 448.222	Positive charged surface: 231.689	Negative charged surface: 216.533	Volume: 217.625
Hydrophobic surface: 284.476	Hydrophilic surface: 163.746

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.