MMsINC Database Search


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MMsINC code: MMs02858243

Type: Neutral
Formula: C₁₃H₁₉ClO₂

SMILES:

ClCCCCCCOc1ccc(OC)cc1

InChI:

InChI=1/C13H19ClO2/c1-15-12-6-8-13(9-7-12)16-11-5-3-2-4-10-14/h6-9H,2-5,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0185 kcal/mol

Physical Properties
Molecular Weight: 242.746 g/mol	logS: -3.058	SlogP: 3.8732	Reactive groups: 1

Topological Properties
Globularity: 0.0164231	Sterimol/B1: 2.20783	Sterimol/B2: 2.37445	Sterimol/B3: 2.37854
Sterimol/B4: 5.95855	Sterimol/L: 18.6583

Surface and Volume Properties
Accessible surface: 518.021	Positive charged surface: 352.575	Negative charged surface: 165.446	Volume: 245.5
Hydrophobic surface: 428.526	Hydrophilic surface: 89.495

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.