MMsINC Database Search


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MMsINC code: MMs02253885

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.255 kcal/mol

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

Topological Properties
Globularity: 0.130231	Sterimol/B1: 2.26467	Sterimol/B2: 3.25348	Sterimol/B3: 3.87369
Sterimol/B4: 7.18032	Sterimol/L: 13.7664

Surface and Volume Properties
Accessible surface: 471.384	Positive charged surface: 327.092	Negative charged surface: 144.292	Volume: 259.75
Hydrophobic surface: 438.557	Hydrophilic surface: 32.827

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.