MMsINC Database Search


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MMsINC code: MMs02319909

Type: Neutral
Formula: C₁₃H₁₉ClO

SMILES:

Clc1cc(C(C)(C)C)c(O)cc1C(C)C

InChI:

InChI=1/C13H19ClO/c1-8(2)9-6-12(15)10(7-11(9)14)13(3,4)5/h6-8,15H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3867 kcal/mol

Physical Properties
Molecular Weight: 226.747 g/mol	logS: -4.65426	SlogP: 4.4665	Reactive groups: 0

Topological Properties
Globularity: 0.134639	Sterimol/B1: 2.41688	Sterimol/B2: 3.64162	Sterimol/B3: 4.87585
Sterimol/B4: 5.42887	Sterimol/L: 12.0897

Surface and Volume Properties
Accessible surface: 440.547	Positive charged surface: 265.189	Negative charged surface: 175.358	Volume: 233.25
Hydrophobic surface: 321.831	Hydrophilic surface: 118.716

Pharmacophoric Properties
Hydrogen bond donors: 1	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.