MMsINC Database Search


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MMsINC code: MMs00069851

Type: Neutral
Formula: C₁₆H₂₄O₄

SMILES:

O1CCOCCOc2c(OCC1)cc(cc2)C(C)(C)C

InChI:

InChI=1/C16H24O4/c1-16(2,3)13-4-5-14-15(12-13)20-11-9-18-7-6-17-8-10-19-14/h4-5,12H,6-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.929 kcal/mol

Physical Properties
Molecular Weight: 280.364 g/mol	logS: -3.93934	SlogP: 2.7885	Reactive groups: 0

Topological Properties
Globularity: 0.0722561	Sterimol/B1: 3.04155	Sterimol/B2: 3.64469	Sterimol/B3: 3.97399
Sterimol/B4: 5.96199	Sterimol/L: 14.5838

Surface and Volume Properties
Accessible surface: 511.991	Positive charged surface: 394.281	Negative charged surface: 117.71	Volume: 285.625
Hydrophobic surface: 428.901	Hydrophilic surface: 83.09

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.