MMsINC Database Search


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MMsINC code: MMs02825497

Type: Neutral
Formula: C₁₃H₂₂O

SMILES:

OC(CCC=1C(CC=CC=1C)(C)C)C

InChI:

InChI=1/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-6,11,14H,7-9H2,1-4H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7077 kcal/mol

Physical Properties
Molecular Weight: 194.318 g/mol	logS: -2.72055	SlogP: 3.45	Reactive groups: 0

Topological Properties
Globularity: 0.171831	Sterimol/B1: 2.30952	Sterimol/B2: 3.00347	Sterimol/B3: 3.97682
Sterimol/B4: 7.25502	Sterimol/L: 12.5347

Surface and Volume Properties
Accessible surface: 424.683	Positive charged surface: 288.731	Negative charged surface: 135.953	Volume: 224
Hydrophobic surface: 315.388	Hydrophilic surface: 109.295

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

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.