MMsINC Database Search


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MMsINC code: MMs02312138

Type: Neutral
Formula: C₁₅H₂₂O₂

SMILES:

O1C(COC1CCCCCC)c1ccccc1

InChI:

InChI=1/C15H22O2/c1-2-3-4-8-11-15-16-12-14(17-15)13-9-6-5-7-10-13/h5-7,9-10,14-15H,2-4,8,11-12H2,1H3/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.515 kcal/mol

Physical Properties
Molecular Weight: 234.339 g/mol	logS: -4.26315	SlogP: 4.1665	Reactive groups: 0

Topological Properties
Globularity: 0.0293809	Sterimol/B1: 2.94474	Sterimol/B2: 3.4737	Sterimol/B3: 3.91257
Sterimol/B4: 4.3411	Sterimol/L: 18.0654

Surface and Volume Properties
Accessible surface: 521.654	Positive charged surface: 375.061	Negative charged surface: 146.594	Volume: 257.25
Hydrophobic surface: 478.972	Hydrophilic surface: 42.682

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.