MMsINC Database Search


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MMsINC code: MMs01819382

Type: Neutral
Formula: C₂₀H₂₂O

SMILES:

O=C(C1CC1c1ccccc1)c1ccc(cc1)CCCC

InChI:

InChI=1/C20H22O/c1-2-3-7-15-10-12-17(13-11-15)20(21)19-14-18(19)16-8-5-4-6-9-16/h4-6,8-13,18-19H,2-3,7,14H2,1H3/t18-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1247 kcal/mol

Physical Properties
Molecular Weight: 278.395 g/mol	logS: -5.52039	SlogP: 5.01557	Reactive groups: 0

Topological Properties
Globularity: 0.0634577	Sterimol/B1: 2.77701	Sterimol/B2: 3.25048	Sterimol/B3: 4.23895
Sterimol/B4: 6.62802	Sterimol/L: 17.2891

Surface and Volume Properties
Accessible surface: 582.109	Positive charged surface: 346.206	Negative charged surface: 235.904	Volume: 306
Hydrophobic surface: 508.877	Hydrophilic surface: 73.232

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.