MMsINC Database Search


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MMsINC code: MMs01781769

Type: Neutral
Formula: C₁₅H₂₀O

SMILES:

O1C(C(CCC1C)C(C)=C)c1ccccc1

InChI:

InChI=1/C15H20O/c1-11(2)14-10-9-12(3)16-15(14)13-7-5-4-6-8-13/h4-8,12,14-15H,1,9-10H2,2-3H3/t12-,14+,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1713 kcal/mol

Physical Properties
Molecular Weight: 216.324 g/mol	logS: -3.27723	SlogP: 4.2144	Reactive groups: 0

Topological Properties
Globularity: 0.186557	Sterimol/B1: 2.7149	Sterimol/B2: 2.7466	Sterimol/B3: 4.28876
Sterimol/B4: 7.2845	Sterimol/L: 12.1616

Surface and Volume Properties
Accessible surface: 447.646	Positive charged surface: 297.957	Negative charged surface: 149.688	Volume: 240.875
Hydrophobic surface: 396.962	Hydrophilic surface: 50.684

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.