MMsINC Database Search


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MMsINC code: MMs03464656

Type: Neutral
Formula: C₁₆H₂₆O

SMILES:

O=C(\C=C/C=1C(CCCC=1C)(CC(C)C)C)C

InChI:

InChI=1/C16H26O/c1-12(2)11-16(5)10-6-7-13(3)15(16)9-8-14(4)17/h8-9,12H,6-7,10-11H2,1-5H3/b9-8-/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.657 kcal/mol

Physical Properties
Molecular Weight: 234.383 g/mol	logS: -5.427	SlogP: 4.6844	Reactive groups: 1

Topological Properties
Globularity: 0.228436	Sterimol/B1: 2.47732	Sterimol/B2: 3.57023	Sterimol/B3: 4.84167
Sterimol/B4: 6.10786	Sterimol/L: 12.779

Surface and Volume Properties
Accessible surface: 465.331	Positive charged surface: 337.127	Negative charged surface: 128.204	Volume: 266.125
Hydrophobic surface: 406.654	Hydrophilic surface: 58.677

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.