MMsINC Database Search


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MMsINC code: MMs00383892

Type: Neutral
Formula: C₁₅H₂₆O₆

SMILES:

O1C2C(OC1(C)C)C1OC(OC1OC2COCCC)(C)C

InChI:

InChI=1/C15H26O6/c1-6-7-16-8-9-10-11(19-14(2,3)18-10)12-13(17-9)21-15(4,5)20-12/h9-13H,6-8H2,1-5H3/t9-,10-,11-,12+,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2495 kcal/mol

Physical Properties
Molecular Weight: 302.367 g/mol	logS: -2.72337	SlogP: 1.8095	Reactive groups: 0

Topological Properties
Globularity: 0.0804781	Sterimol/B1: 3.236	Sterimol/B2: 3.26186	Sterimol/B3: 5.03882
Sterimol/B4: 6.67081	Sterimol/L: 15.3992

Surface and Volume Properties
Accessible surface: 561.023	Positive charged surface: 395.03	Negative charged surface: 165.993	Volume: 292.125
Hydrophobic surface: 390.155	Hydrophilic surface: 170.868

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.