MMsINC Database Search


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MMsINC code: MMs03172236

Type: Neutral
Formula: C₁₉H₂₈O₂

SMILES:

O1C2C(OC1(C)C)CCCCc1ccc(CCCC2)cc1

InChI:

InChI=1/C19H28O2/c1-19(2)20-17-9-5-3-7-15-11-13-16(14-12-15)8-4-6-10-18(17)21-19/h11-14,17-18H,3-10H2,1-2H3/t17-,18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.932 kcal/mol

Physical Properties
Molecular Weight: 288.431 g/mol	logS: -5.2127	SlogP: 4.64584	Reactive groups: 0

Topological Properties
Globularity: 0.181361	Sterimol/B1: 2.31432	Sterimol/B2: 4.91518	Sterimol/B3: 5.69044
Sterimol/B4: 5.80076	Sterimol/L: 11.9959

Surface and Volume Properties
Accessible surface: 508.178	Positive charged surface: 366.239	Negative charged surface: 141.938	Volume: 307
Hydrophobic surface: 453.939	Hydrophilic surface: 54.239

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.