MMsINC Database Search


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MMsINC code: MMs02328315

Type: Neutral
Formula: C₁₆H₂₂O

SMILES:

O=C(C)c1ccc(cc1)CCCC1CCCC1

InChI:

InChI=1/C16H22O/c1-13(17)16-11-9-15(10-12-16)8-4-7-14-5-2-3-6-14/h9-12,14H,2-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6461 kcal/mol

Physical Properties
Molecular Weight: 230.351 g/mol	logS: -5.67557	SlogP: 4.40207	Reactive groups: 0

Topological Properties
Globularity: 0.0538972	Sterimol/B1: 2.69916	Sterimol/B2: 3.14937	Sterimol/B3: 3.6095
Sterimol/B4: 5.3987	Sterimol/L: 16.5058

Surface and Volume Properties
Accessible surface: 508.116	Positive charged surface: 349.214	Negative charged surface: 158.901	Volume: 260
Hydrophobic surface: 467.931	Hydrophilic surface: 40.185

Pharmacophoric Properties
Hydrogen bond donors: 0	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.