MMsINC Database Search


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MMsINC code: MMs03207383

Type: Neutral
Formula: C₁₇H₂₆O

SMILES:

O=C(C)C1CC\C(=C\CC(\C=C\CC1=C)(C)C)\C

InChI:

InChI=1/C17H26O/c1-13-8-9-16(15(3)18)14(2)7-6-11-17(4,5)12-10-13/h6,10-11,16H,2,7-9,12H2,1,3-5H3/b11-6+,13-10-/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.193 kcal/mol

Physical Properties
Molecular Weight: 246.394 g/mol	logS: -4.00957	SlogP: 4.8505	Reactive groups: 0

Topological Properties
Globularity: 0.190211	Sterimol/B1: 2.30306	Sterimol/B2: 2.86545	Sterimol/B3: 4.30259
Sterimol/B4: 7.71478	Sterimol/L: 12.8505

Surface and Volume Properties
Accessible surface: 481.896	Positive charged surface: 321.004	Negative charged surface: 160.892	Volume: 280.25
Hydrophobic surface: 374.637	Hydrophilic surface: 107.259

Pharmacophoric Properties
Hydrogen bond donors: 0	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.