MMsINC Database Search


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MMsINC code: MMs00012979

Type: Neutral
Formula: C₁₄H₁₉ClO

SMILES:

ClCCCC(=O)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C14H19ClO/c1-14(2,3)12-8-6-11(7-9-12)13(16)5-4-10-15/h6-9H,4-5,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.818 kcal/mol

Physical Properties
Molecular Weight: 238.758 g/mol	logS: -4.55834	SlogP: 4.1858	Reactive groups: 1

Topological Properties
Globularity: 0.0519873	Sterimol/B1: 2.37521	Sterimol/B2: 3.78214	Sterimol/B3: 4.092
Sterimol/B4: 4.87402	Sterimol/L: 15.9748

Surface and Volume Properties
Accessible surface: 484.648	Positive charged surface: 281.859	Negative charged surface: 202.79	Volume: 248.375
Hydrophobic surface: 328.615	Hydrophilic surface: 156.033

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.