MMsINC Database Search


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MMsINC code: MMs03503217

Type: Neutral
Formula: C₁₅H₂₄O

SMILES:

O=C1CC\C(=C\CC\C(=C\CCC1C)\C)\C

InChI:

InChI=1/C15H24O/c1-12-6-4-7-13(2)10-11-15(16)14(3)9-5-8-12/h7-8,14H,4-6,9-11H2,1-3H3/b12-8+,13-7+/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8867 kcal/mol

Physical Properties
Molecular Weight: 220.356 g/mol	logS: -2.37858	SlogP: 4.4384	Reactive groups: 0

Topological Properties
Globularity: 0.289854	Sterimol/B1: 2.14691	Sterimol/B2: 3.38317	Sterimol/B3: 5.09373
Sterimol/B4: 6.54338	Sterimol/L: 10.8515

Surface and Volume Properties
Accessible surface: 424.218	Positive charged surface: 301.379	Negative charged surface: 122.839	Volume: 248.625
Hydrophobic surface: 374.878	Hydrophilic surface: 49.34

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.