MMsINC Database Search


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MMsINC code: MMs02391607

Type: Neutral
Formula: C₁₂H₂₆O₆

SMILES:

OC(C(O)C(O)CCCCO)(CCCCO)CO

InChI:

InChI=1/C12H26O6/c13-7-3-1-5-10(16)11(17)12(18,9-15)6-2-4-8-14/h10-11,13-18H,1-9H2/t10-,11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9746 kcal/mol

Physical Properties
Molecular Weight: 266.334 g/mol	logS: 0.41408	SlogP: -1.2432	Reactive groups: 0

Topological Properties
Globularity: 0.0715911	Sterimol/B1: 3.43533	Sterimol/B2: 3.44867	Sterimol/B3: 4.36658
Sterimol/B4: 5.36756	Sterimol/L: 16.7093

Surface and Volume Properties
Accessible surface: 526.156	Positive charged surface: 422.9	Negative charged surface: 103.256	Volume: 262.125
Hydrophobic surface: 298.655	Hydrophilic surface: 227.501

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.