MMsINC Database Search


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MMsINC code: MMs02265560

Type: Neutral
Formula: C₁₆H₂₂O

SMILES:

O=C1CC(CCC1C(C)(C)c1ccccc1)C

InChI:

InChI=1/C16H22O/c1-12-9-10-14(15(17)11-12)16(2,3)13-7-5-4-6-8-13/h4-8,12,14H,9-11H2,1-3H3/t12-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8125 kcal/mol

Physical Properties
Molecular Weight: 230.351 g/mol	logS: -4.00292	SlogP: 3.9695	Reactive groups: 0

Topological Properties
Globularity: 0.169007	Sterimol/B1: 2.22783	Sterimol/B2: 4.22092	Sterimol/B3: 4.56444
Sterimol/B4: 4.86072	Sterimol/L: 12.4181

Surface and Volume Properties
Accessible surface: 443.764	Positive charged surface: 286.189	Negative charged surface: 157.576	Volume: 251.25
Hydrophobic surface: 381.136	Hydrophilic surface: 62.628

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.