MMsINC Database Search


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MMsINC code: MMs02421493

Type: Neutral
Formula: C₁₉H₃₀O₂

SMILES:

OC1CCC2C3C(CCC12C)C1(C(=CC3O)CCCC1)C

InChI:

InChI=1/C19H30O2/c1-18-9-4-3-5-12(18)11-15(20)17-13-6-7-16(21)19(13,2)10-8-14(17)18/h11,13-17,20-21H,3-10H2,1-2H3/t13-,14-,15+,16-,17+,18-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.903 kcal/mol

Physical Properties
Molecular Weight: 290.447 g/mol	logS: -4.25003	SlogP: 3.671	Reactive groups: 0

Topological Properties
Globularity: 0.299756	Sterimol/B1: 2.87118	Sterimol/B2: 4.33661	Sterimol/B3: 4.68316
Sterimol/B4: 5.86251	Sterimol/L: 12.3202

Surface and Volume Properties
Accessible surface: 480.239	Positive charged surface: 378.851	Negative charged surface: 101.388	Volume: 304
Hydrophobic surface: 364.315	Hydrophilic surface: 115.924

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 7

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.