MMsINC Database Search


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MMsINC code: MMs03379519

Type: Neutral
Formula: C₁₆H₂₄O

SMILES:

O=C(\C=C\C=1C(CCCC=1C)(C)C)CCC=C

InChI:

InChI=1/C16H24O/c1-5-6-9-14(17)10-11-15-13(2)8-7-12-16(15,3)4/h5,10-11H,1,6-9,12H2,2-4H3/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2685 kcal/mol

Physical Properties
Molecular Weight: 232.367 g/mol	logS: -4.76095	SlogP: 4.6045	Reactive groups: 1

Topological Properties
Globularity: 0.0796902	Sterimol/B1: 2.44532	Sterimol/B2: 2.86824	Sterimol/B3: 4.23465
Sterimol/B4: 6.56774	Sterimol/L: 15.6022

Surface and Volume Properties
Accessible surface: 503.893	Positive charged surface: 342.961	Negative charged surface: 160.932	Volume: 267.125
Hydrophobic surface: 388.897	Hydrophilic surface: 114.996

Pharmacophoric Properties
Hydrogen bond donors: 0	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.