MMsINC Database Search


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MMsINC code: MMs02369109

Type: Neutral
Formula: C₁₆H₂₂O₂

SMILES:

OC(=O)C1(CCC(Cc2ccccc2)C1(C)C)C

InChI:

InChI=1/C16H22O2/c1-15(2)13(9-10-16(15,3)14(17)18)11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,17,18)/t13-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.73 kcal/mol

Physical Properties
Molecular Weight: 246.35 g/mol	logS: -4.17527	SlogP: 3.75617	Reactive groups: 0

Topological Properties
Globularity: 0.170285	Sterimol/B1: 1.9888	Sterimol/B2: 3.76142	Sterimol/B3: 4.59774
Sterimol/B4: 5.58132	Sterimol/L: 13.3134

Surface and Volume Properties
Accessible surface: 459.808	Positive charged surface: 288.156	Negative charged surface: 171.652	Volume: 258.875
Hydrophobic surface: 348.634	Hydrophilic surface: 111.174

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs02369110
NCID-ZINC01764689