MMsINC Database Search


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MMsINC code: MMs02273448

Type: Neutral
Formula: C₁₁H₁₅ClO

SMILES:

ClCCCC(O)(C)c1ccccc1

InChI:

InChI=1/C11H15ClO/c1-11(13,8-5-9-12)10-6-3-2-4-7-10/h2-4,6-7,13H,5,8-9H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3771 kcal/mol

Physical Properties
Molecular Weight: 198.693 g/mol	logS: -2.65193	SlogP: 3.2246	Reactive groups: 1

Topological Properties
Globularity: 0.126371	Sterimol/B1: 2.25837	Sterimol/B2: 2.29479	Sterimol/B3: 4.5928
Sterimol/B4: 5.47779	Sterimol/L: 13.6149

Surface and Volume Properties
Accessible surface: 411.789	Positive charged surface: 227.606	Negative charged surface: 184.183	Volume: 202.5
Hydrophobic surface: 289.512	Hydrophilic surface: 122.277

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.