MMsINC Database Search


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MMsINC code: MMs00255134

Type: Neutral
Formula: C₁₅H₂₂O

SMILES:

Oc1ccc(cc1)C1CCC(CC1)CCC

InChI:

InChI=1/C15H22O/c1-2-3-12-4-6-13(7-5-12)14-8-10-15(16)11-9-14/h8-13,16H,2-7H2,1H3/t12-,13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0013 kcal/mol

Physical Properties
Molecular Weight: 218.34 g/mol	logS: -5.51657	SlogP: 4.4661	Reactive groups: 0

Topological Properties
Globularity: 0.0795712	Sterimol/B1: 2.88029	Sterimol/B2: 2.98825	Sterimol/B3: 3.633
Sterimol/B4: 4.11376	Sterimol/L: 15.8325

Surface and Volume Properties
Accessible surface: 474.417	Positive charged surface: 339.968	Negative charged surface: 134.449	Volume: 245.5
Hydrophobic surface: 400.274	Hydrophilic surface: 74.143

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

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.