MMsINC Database Search


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MMsINC code: MMs03236278

Type: Neutral
Formula: C₁₅H₂₂O

SMILES:

OC(C\C=C\CCCCC)c1ccccc1

InChI:

InChI=1/C15H22O/c1-2-3-4-5-6-10-13-15(16)14-11-8-7-9-12-14/h6-12,15-16H,2-5,13H2,1H3/b10-6+/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.573 kcal/mol

Physical Properties
Molecular Weight: 218.34 g/mol	logS: -4.23878	SlogP: 4.3421	Reactive groups: 0

Topological Properties
Globularity: 0.0346302	Sterimol/B1: 2.96819	Sterimol/B2: 3.72175	Sterimol/B3: 3.8944
Sterimol/B4: 4.08312	Sterimol/L: 17.5116

Surface and Volume Properties
Accessible surface: 520.642	Positive charged surface: 350.186	Negative charged surface: 170.457	Volume: 252.5
Hydrophobic surface: 441.655	Hydrophilic surface: 78.987

Pharmacophoric Properties
Hydrogen bond donors: 1	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.