MMsINC Database Search


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MMsINC code: MMs02309953

Type: Neutral
Formula: C₁₁H₁₅ClO

SMILES:

Clc1cc(C(C)(C)C)c(O)c(c1)C

InChI:

InChI=1/C11H15ClO/c1-7-5-8(12)6-9(10(7)13)11(2,3)4/h5-6,13H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5642 kcal/mol

Physical Properties
Molecular Weight: 198.693 g/mol	logS: -3.62382	SlogP: 3.65152	Reactive groups: 0

Topological Properties
Globularity: 0.153966	Sterimol/B1: 2.56691	Sterimol/B2: 3.57309	Sterimol/B3: 3.6717
Sterimol/B4: 7.001	Sterimol/L: 10.7225

Surface and Volume Properties
Accessible surface: 395.318	Positive charged surface: 218.273	Negative charged surface: 177.045	Volume: 197.875
Hydrophobic surface: 321.358	Hydrophilic surface: 73.96

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.