MMsINC Database Search


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MMsINC code: MMs03379524

Type: Neutral
Formula: C₁₄H₂₂O

SMILES:

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

InChI:

InChI=1/C14H22O/c1-11(10-15)7-8-13-12(2)6-5-9-14(13,3)4/h7-8,10-11H,5-6,9H2,1-4H3/b8-7+/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6695 kcal/mol

Physical Properties
Molecular Weight: 206.329 g/mol	logS: -3.97232	SlogP: 3.9042	Reactive groups: 1

Topological Properties
Globularity: 0.152801	Sterimol/B1: 2.47609	Sterimol/B2: 3.39578	Sterimol/B3: 3.80298
Sterimol/B4: 6.53798	Sterimol/L: 12.1152

Surface and Volume Properties
Accessible surface: 443.027	Positive charged surface: 311.11	Negative charged surface: 131.917	Volume: 235.75
Hydrophobic surface: 331.707	Hydrophilic surface: 111.32

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.