MMsINC Database Search


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MMsINC code: MMs02248796

Type: Neutral
Formula: C₁₃H₁₅ClO

SMILES:

ClC1(CCCCC1)C(=O)c1ccccc1

InChI:

InChI=1/C13H15ClO/c14-13(9-5-2-6-10-13)12(15)11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0609 kcal/mol

Physical Properties
Molecular Weight: 222.715 g/mol	logS: -3.92621	SlogP: 4.2309	Reactive groups: 0

Topological Properties
Globularity: 0.084575	Sterimol/B1: 3.27531	Sterimol/B2: 3.52717	Sterimol/B3: 3.5365
Sterimol/B4: 4.65403	Sterimol/L: 12.6933

Surface and Volume Properties
Accessible surface: 409.719	Positive charged surface: 242.284	Negative charged surface: 167.435	Volume: 216.75
Hydrophobic surface: 348.364	Hydrophilic surface: 61.355

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.