MMsINC Database Search


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MMsINC code: MMs02252517

Type: Neutral
Formula: C₁₄H₁₉ClO

SMILES:

ClCCOc1ccccc1C1CCCCC1

InChI:

InChI=1/C14H19ClO/c15-10-11-16-14-9-5-4-8-13(14)12-6-2-1-3-7-12/h4-5,8-9,12H,1-3,6-7,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7028 kcal/mol

Physical Properties
Molecular Weight: 238.758 g/mol	logS: -4.83507	SlogP: 4.3519	Reactive groups: 1

Topological Properties
Globularity: 0.141234	Sterimol/B1: 2.54306	Sterimol/B2: 3.55082	Sterimol/B3: 3.69882
Sterimol/B4: 8.68389	Sterimol/L: 11.8978

Surface and Volume Properties
Accessible surface: 472.212	Positive charged surface: 310.942	Negative charged surface: 161.27	Volume: 243.75
Hydrophobic surface: 407.784	Hydrophilic surface: 64.428

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.