MMsINC Database Search


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MMsINC code: MMs02327772

Type: Neutral
Formula: C₁₇H₂₈O

SMILES:

OCC(C(CCCC)CC)c1cc(ccc1C)C

InChI:

InChI=1/C17H28O/c1-5-7-8-15(6-2)17(12-18)16-11-13(3)9-10-14(16)4/h9-11,15,17-18H,5-8,12H2,1-4H3/t15-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7801 kcal/mol

Physical Properties
Molecular Weight: 248.41 g/mol	logS: -5.4583	SlogP: 4.59574	Reactive groups: 0

Topological Properties
Globularity: 0.189395	Sterimol/B1: 3.96385	Sterimol/B2: 4.09377	Sterimol/B3: 5.53821
Sterimol/B4: 5.63437	Sterimol/L: 14.782

Surface and Volume Properties
Accessible surface: 527.304	Positive charged surface: 375.399	Negative charged surface: 151.905	Volume: 289.5
Hydrophobic surface: 441.933	Hydrophilic surface: 85.371

Pharmacophoric Properties
Hydrogen bond donors: 1	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.