MMsINC Database Search


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MMsINC code: MMs02292125

Type: Neutral
Formula: C₁₆H₂₄O

SMILES:

O=C1C(=CC(C=C1C(C)(C)C)=CC)C(C)(C)C

InChI:

InChI=1/C16H24O/c1-8-11-9-12(15(2,3)4)14(17)13(10-11)16(5,6)7/h8-10H,1-7H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3167 kcal/mol

Physical Properties
Molecular Weight: 232.367 g/mol	logS: -5.35726	SlogP: 4.4604	Reactive groups: 1

Topological Properties
Globularity: 0.148032	Sterimol/B1: 2.57349	Sterimol/B2: 3.62341	Sterimol/B3: 3.62559
Sterimol/B4: 8.25197	Sterimol/L: 12.0144

Surface and Volume Properties
Accessible surface: 479.762	Positive charged surface: 314.095	Negative charged surface: 160.131	Volume: 267.375
Hydrophobic surface: 356.38	Hydrophilic surface: 123.382

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

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.