MMsINC Database Search


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MMsINC code: MMs03263076

Type: Neutral
Formula: C₁₇H₃₀O₆

SMILES:

O1C2C(OC1(C)C)C1OC(OC1OC2COCCCCC)(C)C

InChI:

InChI=1/C17H30O6/c1-6-7-8-9-18-10-11-12-13(21-16(2,3)20-12)14-15(19-11)23-17(4,5)22-14/h11-15H,6-10H2,1-5H3/t11-,12-,13-,14+,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2543 kcal/mol

Physical Properties
Molecular Weight: 330.421 g/mol	logS: -3.75381	SlogP: 2.5897	Reactive groups: 0

Topological Properties
Globularity: 0.0512953	Sterimol/B1: 3.1199	Sterimol/B2: 3.35518	Sterimol/B3: 5.46789
Sterimol/B4: 6.25091	Sterimol/L: 17.871

Surface and Volume Properties
Accessible surface: 620.218	Positive charged surface: 449.347	Negative charged surface: 170.871	Volume: 327.25
Hydrophobic surface: 451.25	Hydrophilic surface: 168.968

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.