MMsINC Database Search


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MMsINC code: MMs02253888

Type: Neutral
Formula: C₁₇H₂₂O

SMILES:

O=C1c2c(CCC13CCCC3CCC)cccc2

InChI:

InChI=1/C17H22O/c1-2-6-14-8-5-11-17(14)12-10-13-7-3-4-9-15(13)16(17)18/h3-4,7,9,14H,2,5-6,8,10-12H2,1H3/t14-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7636 kcal/mol

Physical Properties
Molecular Weight: 242.362 g/mol	logS: -5.1484	SlogP: 4.40207	Reactive groups: 0

Topological Properties
Globularity: 0.273689	Sterimol/B1: 2.36406	Sterimol/B2: 3.42837	Sterimol/B3: 4.40263
Sterimol/B4: 8.31489	Sterimol/L: 12.3029

Surface and Volume Properties
Accessible surface: 458.59	Positive charged surface: 316.249	Negative charged surface: 142.341	Volume: 260.75
Hydrophobic surface: 412.559	Hydrophilic surface: 46.031

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.