MMsINC Database Search


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MMsINC code: MMs03683727

Type: Neutral
Formula: C₁₈H₃₄O₅

SMILES:

O1C2CC(CCC2OCCOCCOCCOCC1)C(C)(C)C

InChI:

InChI=1/C18H34O5/c1-18(2,3)15-4-5-16-17(14-15)23-13-11-21-9-7-19-6-8-20-10-12-22-16/h15-17H,4-14H2,1-3H3/t15-,16+,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=338.754 kcal/mol

Physical Properties
Molecular Weight: 330.465 g/mol	logS: -3.46938	SlogP: 2.6664	Reactive groups: 0

Topological Properties
Globularity: 0.0924931	Sterimol/B1: 2.61149	Sterimol/B2: 4.73093	Sterimol/B3: 5.22406
Sterimol/B4: 5.60429	Sterimol/L: 14.8623

Surface and Volume Properties
Accessible surface: 558.882	Positive charged surface: 467.296	Negative charged surface: 91.5862	Volume: 340.5
Hydrophobic surface: 488.269	Hydrophilic surface: 70.613

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.