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MMsINC code: MMs02369113

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0777 kcal/mol

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

Topological Properties
Globularity: 0.160796	Sterimol/B1: 2.20678	Sterimol/B2: 3.93341	Sterimol/B3: 4.05194
Sterimol/B4: 5.87798	Sterimol/L: 13.717

Surface and Volume Properties
Accessible surface: 462.199	Positive charged surface: 288.448	Negative charged surface: 173.75	Volume: 259.625
Hydrophobic surface: 349.005	Hydrophilic surface: 113.194

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

MMs02369114
NCID-ZINC01764692