MMsINC Database Search


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MMsINC code: MMs02330088

Type: Neutral
Formula: C₁₆H₂₆O

SMILES:

Oc1c(cc(cc1C)C)C(CC(C)(C)C)(C)C

InChI:

InChI=1/C16H26O/c1-11-8-12(2)14(17)13(9-11)16(6,7)10-15(3,4)5/h8-9,17H,10H2,1-7H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.434 kcal/mol

Physical Properties
Molecular Weight: 234.383 g/mol	logS: -5.42433	SlogP: 4.72284	Reactive groups: 0

Topological Properties
Globularity: 0.124368	Sterimol/B1: 2.05047	Sterimol/B2: 3.57023	Sterimol/B3: 3.67827
Sterimol/B4: 7.23193	Sterimol/L: 12.9898

Surface and Volume Properties
Accessible surface: 472.521	Positive charged surface: 309.867	Negative charged surface: 162.653	Volume: 264.625
Hydrophobic surface: 373.981	Hydrophilic surface: 98.54

Pharmacophoric Properties
Hydrogen bond donors: 1	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.