MMsINC Database Search


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MMsINC code: MMs01787325

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7144 kcal/mol

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

Topological Properties
Globularity: 0.0664392	Sterimol/B1: 3.44828	Sterimol/B2: 3.81046	Sterimol/B3: 6.02072
Sterimol/B4: 6.257	Sterimol/L: 16.6537

Surface and Volume Properties
Accessible surface: 623.716	Positive charged surface: 464.871	Negative charged surface: 158.845	Volume: 329.125
Hydrophobic surface: 465.056	Hydrophilic surface: 158.66

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.