MMsINC Database Search


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MMsINC code: MMs02999308

Type: Neutral
Formula: C₁₄H₂₂O

SMILES:

OC(C(CC)(C)c1ccccc1)(CC)C

InChI:

InChI=1/C14H22O/c1-5-13(3,14(4,15)6-2)12-10-8-7-9-11-12/h7-11,15H,5-6H2,1-4H3/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.957 kcal/mol

Physical Properties
Molecular Weight: 206.329 g/mol	logS: -2.99232	SlogP: 3.5153	Reactive groups: 0

Topological Properties
Globularity: 0.283998	Sterimol/B1: 1.969	Sterimol/B2: 2.50102	Sterimol/B3: 5.54126
Sterimol/B4: 6.04609	Sterimol/L: 12.3082

Surface and Volume Properties
Accessible surface: 413.554	Positive charged surface: 261.726	Negative charged surface: 151.828	Volume: 231
Hydrophobic surface: 329.614	Hydrophilic surface: 83.94

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.