MMsINC Database Search


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MMsINC code: MMs02263457

Type: Neutral
Formula: C₁₅H₂₀O

SMILES:

O1CC(CCC1)\C=C\CCc1ccccc1

InChI:

InChI=1/C15H20O/c1-2-7-14(8-3-1)9-4-5-10-15-11-6-12-16-13-15/h1-3,5,7-8,10,15H,4,6,9,11-13H2/b10-5+/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4851 kcal/mol

Physical Properties
Molecular Weight: 216.324 g/mol	logS: -3.1995	SlogP: 3.60197	Reactive groups: 0

Topological Properties
Globularity: 0.0507897	Sterimol/B1: 3.02939	Sterimol/B2: 3.49968	Sterimol/B3: 3.63442
Sterimol/B4: 3.88344	Sterimol/L: 16.5398

Surface and Volume Properties
Accessible surface: 488.916	Positive charged surface: 349.487	Negative charged surface: 139.43	Volume: 242.875
Hydrophobic surface: 463.125	Hydrophilic surface: 25.791

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.