MMsINC Database Search


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MMsINC code: MMs03127835

Type: Neutral
Formula: C₁₂H₂₄O₆

SMILES:

O1C(CO)C(O)C(O)C(O)C1OCCCCCC

InChI:

InChI=1/C12H24O6/c1-2-3-4-5-6-17-12-11(16)10(15)9(14)8(7-13)18-12/h8-16H,2-7H2,1H3/t8-,9-,10+,11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6414 kcal/mol

Physical Properties
Molecular Weight: 264.318 g/mol	logS: -1.16987	SlogP: -0.6168	Reactive groups: 0

Topological Properties
Globularity: 0.0330041	Sterimol/B1: 2.59184	Sterimol/B2: 3.16004	Sterimol/B3: 4.83995
Sterimol/B4: 5.55507	Sterimol/L: 16.9375

Surface and Volume Properties
Accessible surface: 531.657	Positive charged surface: 425.298	Negative charged surface: 106.359	Volume: 255.875
Hydrophobic surface: 330.056	Hydrophilic surface: 201.601

Pharmacophoric Properties
Hydrogen bond donors: 4	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.