MMsINC Database Search


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MMsINC code: MMs02179326

Type: Neutral
Formula: C₁₆H₂₂O

SMILES:

O=C(C1(CCC(C)C1(C)C)C)c1ccccc1

InChI:

InChI=1/C16H22O/c1-12-10-11-16(4,15(12,2)3)14(17)13-8-6-5-7-9-13/h5-9,12H,10-11H2,1-4H3/t12-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.01 kcal/mol

Physical Properties
Molecular Weight: 230.351 g/mol	logS: -4.77652	SlogP: 4.3317	Reactive groups: 0

Topological Properties
Globularity: 0.177924	Sterimol/B1: 2.80952	Sterimol/B2: 3.20652	Sterimol/B3: 4.29097
Sterimol/B4: 5.22096	Sterimol/L: 12.8632

Surface and Volume Properties
Accessible surface: 434.981	Positive charged surface: 270.427	Negative charged surface: 164.554	Volume: 249.75
Hydrophobic surface: 355.001	Hydrophilic surface: 79.98

Pharmacophoric Properties
Hydrogen bond donors: 0	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.