MMsINC Database Search


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MMsINC code: MMs00451192

Type: Neutral
Formula: C₁₆H₂₂O

SMILES:

Oc1ccccc1C1CC2CC1(CC2(C)C)C

InChI:

InChI=1/C16H22O/c1-15(2)10-16(3)9-11(15)8-13(16)12-6-4-5-7-14(12)17/h4-7,11,13,17H,8-10H2,1-3H3/t11-,13-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.91 kcal/mol

Physical Properties
Molecular Weight: 230.351 g/mol	logS: -5.6163	SlogP: 4.322	Reactive groups: 0

Topological Properties
Globularity: 0.388964	Sterimol/B1: 2.40336	Sterimol/B2: 3.11237	Sterimol/B3: 5.01744
Sterimol/B4: 6.80966	Sterimol/L: 11.1706

Surface and Volume Properties
Accessible surface: 429.544	Positive charged surface: 295.416	Negative charged surface: 134.128	Volume: 246.25
Hydrophobic surface: 344.515	Hydrophilic surface: 85.029

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.