MMsINC Database Search


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MMsINC code: MMs02903719

Type: Neutral
Formula: C₁₅H₂₂O

SMILES:

OC1CCCCC1C(C)(C)c1ccccc1

InChI:

InChI=1/C15H22O/c1-15(2,12-8-4-3-5-9-12)13-10-6-7-11-14(13)16/h3-5,8-9,13-14,16H,6-7,10-11H2,1-2H3/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2937 kcal/mol

Physical Properties
Molecular Weight: 218.34 g/mol	logS: -3.59351	SlogP: 3.5153	Reactive groups: 0

Topological Properties
Globularity: 0.165316	Sterimol/B1: 2.15153	Sterimol/B2: 2.89172	Sterimol/B3: 4.89769
Sterimol/B4: 5.7042	Sterimol/L: 12.174

Surface and Volume Properties
Accessible surface: 429.482	Positive charged surface: 296.682	Negative charged surface: 132.8	Volume: 240.625
Hydrophobic surface: 366.743	Hydrophilic surface: 62.739

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.