MMsINC Database Search


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MMsINC code: MMs02227847

Type: Neutral
Formula: C₁₅H₂₂O₂

SMILES:

O1C(CCC)C(COC1c1ccccc1)CC

InChI:

InChI=1/C15H22O2/c1-3-8-14-12(4-2)11-16-15(17-14)13-9-6-5-7-10-13/h5-7,9-10,12,14-15H,3-4,8,11H2,1-2H3/t12-,14+,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5715 kcal/mol

Physical Properties
Molecular Weight: 234.339 g/mol	logS: -3.63625	SlogP: 4.0224	Reactive groups: 0

Topological Properties
Globularity: 0.199076	Sterimol/B1: 2.40042	Sterimol/B2: 3.51584	Sterimol/B3: 4.06677
Sterimol/B4: 9.81573	Sterimol/L: 12.0774

Surface and Volume Properties
Accessible surface: 481.51	Positive charged surface: 335.467	Negative charged surface: 146.043	Volume: 254.375
Hydrophobic surface: 430.549	Hydrophilic surface: 50.961

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.