MMsINC Database Search


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MMsINC code: MMs00012853

Type: Neutral
Formula: C₁₃H₁₇ClO

SMILES:

ClC(=O)c1ccc(cc1)CCCCCC

InChI:

InChI=1/C13H17ClO/c1-2-3-4-5-6-11-7-9-12(10-8-11)13(14)15/h7-10H,2-6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2904 kcal/mol

Physical Properties
Molecular Weight: 224.731 g/mol	logS: -5.56105	SlogP: 4.18837	Reactive groups: 1

Topological Properties
Globularity: 0.0638813	Sterimol/B1: 2.21344	Sterimol/B2: 3.48837	Sterimol/B3: 3.81094
Sterimol/B4: 4.4029	Sterimol/L: 16.557

Surface and Volume Properties
Accessible surface: 480.261	Positive charged surface: 270.972	Negative charged surface: 209.289	Volume: 229.25
Hydrophobic surface: 346.067	Hydrophilic surface: 134.194

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.