MMsINC Database Search


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MMsINC code: MMs00504471

Type: Neutral
Formula: C₁₄H₂₁ClO

SMILES:

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

InChI:

InChI=1/C14H21ClO/c1-13(2,3)10-7-9(15)8-11(12(10)16)14(4,5)6/h7-8,16H,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4884 kcal/mol

Physical Properties
Molecular Weight: 240.774 g/mol	logS: -5.16948	SlogP: 4.6406	Reactive groups: 0

Topological Properties
Globularity: 0.154959	Sterimol/B1: 3.58023	Sterimol/B2: 3.66585	Sterimol/B3: 4.11006
Sterimol/B4: 5.60686	Sterimol/L: 12.1958

Surface and Volume Properties
Accessible surface: 457.402	Positive charged surface: 263.011	Negative charged surface: 194.391	Volume: 248.875
Hydrophobic surface: 343.89	Hydrophilic surface: 113.512

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.