MMsINC Database Search


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MMsINC code: MMs02493929

Type: Neutral
Formula: C₁₆H₂₂O

SMILES:

OC1(CC(CC(=C1)C)(C)C)Cc1ccccc1

InChI:

InChI=1/C16H22O/c1-13-9-15(2,3)12-16(17,10-13)11-14-7-5-4-6-8-14/h4-8,10,17H,9,11-12H2,1-3H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7179 kcal/mol

Physical Properties
Molecular Weight: 230.351 g/mol	logS: -3.83178	SlogP: 3.72647	Reactive groups: 0

Topological Properties
Globularity: 0.134699	Sterimol/B1: 2.06285	Sterimol/B2: 3.2398	Sterimol/B3: 4.0107
Sterimol/B4: 6.99614	Sterimol/L: 13.4149

Surface and Volume Properties
Accessible surface: 462.797	Positive charged surface: 310.039	Negative charged surface: 152.758	Volume: 254.25
Hydrophobic surface: 407.538	Hydrophilic surface: 55.259

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

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.